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At least 865 records · Page 48

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DOE OSTI2014

Dynamic XPS measurements of ultrathin polyelectrolyte films containing antibacterial Ag–Cu nanoparticles

Ultrathin films consisting of polyelectrolyte layers prepared by layer-by-layer deposition technique and containing also Ag and Cu nanoparticles exhibit superior antibacterial activity toward Escherichia coli. These films have been investigated with XPS measurements under square wave excitation at two different frequencies, in order to further our understanding about the chemical/physical nature of the nanoparticles. Dubbed as dynamical XPS, such measurements bring out similarities and differences among the surface structures by correlating the binding energy shifts of the corresponding XPS peaks. Accordingly, it is observed that the Cu2p, Ag3d of the metal nanoparticles, and S2p of cysteine, the stabilizer and the capping agent, exhibit similar shifts. On the other hand, the C1s, N1s, and S2p peaks of the polyelectrolyte layers shift differently. This finding leads us the claim that the Ag and Cu atoms are in a nanoalloy structure, capped with cystein, as opposed to phase separated entities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Significant increase of Curie temperature in nano-scale BaTiO{sub 3}

The low Curie temperature (T{sub c} = 130 °C) of bulk BaTiO{sub 3} greatly limits its applications. In this work, the phase structures of BaTiO{sub 3} nanoparticles with sizes ranging from 2.5 nm to 10 nm were studied at various temperatures by using aberration-corrected transmission electron microscopy (TEM) equipped with an in-situ heating holder. The results implied that each BaTiO{sub 3} nanoparticle was composed of different phases, and the ferroelectric ones were observed in the shells due to the complicated surface structure. The ferroelectric phases in BaTiO{sub 3} nanoparticles remained at 600 °C, suggesting a significant increase of T{sub c}. Based on the in-situ TEM results and the data reported by others, temperature-size phase diagrams for BaTiO{sub 3} particles and ceramics were proposed, showing that the phase transition became diffused and the T{sub c} obviously increased with decreasing size. The present work sheds light on the design and fabrication of advanced devices for high temperature applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1988

Tribology of ceramics: Report of the Committee on Tribology of Ceramics

The current state of knowledge of ceramic surface structures, composition, and reactivity is reviewed. The tribological requirements of advanced mechanical systems now being deployed (in particular, heat engines) exceed the capabilities of traditional metallic-based materials because of the high temperatures encountered. Advanced ceramic materials for such applications are receiving intense scrutiny, but there is a lack of understanding of the properties and behavior of ceramic surfaces and the influence of processing on the properties of ceramics is described. The adequacy of models, ranging form atomic to macro, to describe and to predict ceramic friction and wear are discussed, as well as what is known about lubrication at elevated temperatures. From this analysis, recommendations are made for coordination, research, and development that will lead to better performance of ceramic materials in tribological systems.

Source record↗

DOE OSTI2014

Ultrahigh vacuum and low-temperature cleaning of oxide surfaces using a low-concentration ozone beam

We present a novel method of delivering a low-concentration (<15%) ozone beam to an ultra-high vacuum environment for the purpose of cleaning and dosing experimental samples through oxidation processing. The system described is safe, low-cost, and practical and overcomes the limitations of ozone transport in the molecular flow environment of high or ultrahigh vacuum whilst circumventing the use of pure ozone gas which is potentially highly explosive. The effectiveness of this method in removing surface contamination is demonstrated through comparison of high-temperature annealing of a simple oxide (MgO) in ozone and oxygen environments as monitored using quadrupole mass spectroscopy and Auger electron spectroscopy. Additionally, we demonstrate the potential of ozone for obtaining clean complex oxide surfaces without the need for high-temperature annealing which may significantly alter surface structure.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Tailoring Si(100) substrate surfaces for GaP growth by Ga deposition: A low-energy electron microscopy study

For GaP-on-Si(100) heteroepitaxy, currently considered as a model system for monolithic integration of III–V semiconductors on Si(100), the surface steps of Si(100) have a major impact on the quality of the GaP film. Monoatomic steps cause antiphase domains in GaP with detrimental electronic properties. A viable route is to grow the III–V epilayer on single-domain Si(100) with biatomic steps, but preferably not at the expense of reduced terrace widths introduced by miscut substrates. We have performed in situ investigations of the influence of Ga deposition on the kinetics of surface steps and terraces of Si(100) at substrate temperatures above 600 °C by low-energy electron microscopy. Starting from nearly equally distributed T{sub A} and T{sub B} terraces of a two-domain Si(100) surface, submonolayer deposition of Ga results in a transformation into a surface dominated by T{sub A} terraces and biatomic D{sub A} steps. This transformation is reversible, and Si(100) with monoatomic steps is recovered upon termination of the Ga flux. Under conditions of higher coverages (but still below 0.25 monolayer), we observe restructuring into a surface with T{sub B} dominance, similar to the findings of Hara et al. [J. Appl. Phys. 98, 083515 (2005)]. The occurrence and mutual transformations of surface structures with different terrace and step structures in a narrow range of temperatures and Ga deposition rates is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Decoupling the Geometric Parameters of Shape-Controlled Pd Nanocatalysts

The structural features of metal nanoparticles such as crystallite size and shape are important to catalytic activity and selectivity. Thus, correlating the performance of metal nanocatalysts to these structural features is important to understanding and designing better catalysts. The size and shape effects of Pd nanocrystals are examined as they are applied as semihydrogenation catalysts. Seed-mediated growth methods were used to achieve samples composed of different-sized {100}-terminated Pd nanocubes and {111}-terminated Pd nanoctahedra, which served as model systems to evaluate the role of surface structure to activity and selectivity. The size of the nanocrystals was easily tuned by controlling the amount of metal deposited per seed. The selection of capping agent provided a means of manipulating the final shape of the nanocrystals. Finally, the catalysis results from this study will facilitate the decoupling of the size and shape contributions to the geometric parameters of Pd nanocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Surface Penetrating Radar Simulations for Jupiter's Icy Moons

The icy moons of Jupiter (Europa, Callisto, and Ganymede) are of similar overall composition but show different surface features as a result of different sub-surface processes. Furthermore, each of these moons could have a liquid ocean of water buried underneath the icy crust, but their depth can only be speculated. For Europa, estimates put the thickness of the ice shell anywhere between 2-30 km, with'a few models predicting up to 100 km. Much of the uncertainties are due to the largely unknown temperature gradients and levels of water impurities across different surface layers. One of the most important geological processes is the possible transportation of heat by ice convection. If the ice is convecting, then an upper limit of about 20 km is set for the depth of the ocean underneath. Convection leads to a sharp increase in temperature followed by a thick region of nearly constant temperature. If ice is not convecting, then an exponentially increasing temperature profile is expected. The crust is thought to be a mixture of ice and rock, and although the exact percentage of rock is not known, it is expected to be low. Additionally, the ice crust could contain salt, similar to sea ice on Earth. The exact amount of salt and how that amount changes with depth is also unknown. In preparation for the Jupiter Icy Moons Orbiter (JIMO) mission, we performed simulations for a surface-penetrating radar investigating signatures for different possible surface and sub-surface structures of these moons in order to estimate the applicability of using radar with a frequency range between 1 and 50 MHz. This includes simulations of power requirements, attenuation losses, layer resolutions for scenarios with and without the presence of a liquid ocean underneath the ice, cases of convecting and non-convecting ice, different impurities within the ice, and different surface roughnesses.

Markus, Thorsten↗

NASA NTRS2012

Structures and Mechanisms Design Concepts for Adaptive Deployable Entry Placement Technology

System studies have shown that large deployable aerodynamic decelerators such as the Adaptive Deployable Entry and Placement Technology (ADEPT) concept can revolutionize future robotic and human exploration missions involving atmospheric entry, descent and landing by significantly reducing the maximum heating rate, total heat load, and deceleration loads experienced by the spacecraft during entry [1-3]. ADEPT and the Hypersonic Inflatable Aerodynamic Decelerator (HIAD) [4] share the approach of stowing the entry system in the shroud of the launch vehicle and deploying it to a much larger diameter prior to entry. The ADEPT concept provides a low ballistic coefficient for planetary entry by employing an umbrella-like deployable structure consisting of ribs, struts and a fabric cover that form an aerodynamic decelerator capable of undergoing hypersonic flight. The ADEPT "skin" is a 3-D woven carbon cloth that serves as a thermal protection system (TPS) and as a structural surface that transfers aerodynamic forces to the underlying ribs [5]. This paper focuses on design activities associated with integrating ADEPT components (cloth, ribs, struts and mechanisms) into a system that can function across all configurations and environments of a typical mission concept: stowed during launch, in-space deployment, entry, descent, parachute deployment and separation from the landing payload. The baseline structures and mechanisms were selected via trade studies conducted during the summer and fall of 2012. They are now being incorporated into the design of a ground test article (GTA) that will be fabricated in 2013. It will be used to evaluate retention of the stowed configuration in a launch environment, mechanism operation for release, deployment and locking, and static strength of the deployed decelerator. Of particular interest are the carbon cloth interfaces, underlying hot structure, (Advanced Carbon- Carbon ribs) and other structural components (nose cap, struts, and main body) designed to withstand the pressure and extremely high heating experienced during planetary entry.

Yount, Bryan C.↗

DOE OSTI2014

Selective oxidation of ammonia by Co-adsorbed oxygen on Iridium surfaces: Formation of N 2 O

Temperature programmed desorption is used to investigate ammonia oxidation by pre-adsorbed oxygen on planar Ir(210) and faceted Ir(210) with different facet sizes. Evidence is found for formation of N 2 O from both surfaces, which is the first observation of N 2 O production in catalytic ammonia oxidation under UHV conditions (<1 × 10 -9 Torr). The selectivity of the reaction to N 2 , N 2 O and NO can be tuned by oxygen pre-coverage, surface structure, and facet size. Lastly, the reaction exhibits strong structure sensitivity on faceted Ir(210) versus planar Ir(210) and moderate size effects on faceted Ir(210) for average facet sizes of 5–14 nm.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Multicationic interactions mitigating lattice strain in sodium layered cathodes

Transition-metal (TM) layered oxides have emerged as the primary cathode choice for sodium-ion batteries (SIBs) due to their high energy density and sustainable chemistry using non-critical elements. However, their anisotropic lattice strain and stress accumulation during (de)sodiation lead to severe structural degradation, yet an intrinsic strain-depressant approach remains elusive. Herein, we propose entropy regulation with zero Li/Co usage to mitigate harmful lattice displacements and enhance the electrochemical performance of sodium layered cathodes. Our findings demonstrate that high entropy design effectively inhibits TMO 6 octahedra distortions upon cycling, as evidenced by hard X-ray absorption spectroscopy, greatly reducing near-surface structural deconstruction and interface side reactions. Furthermore, multicationic interactions driven by configurational entropy thermodynamically mitigate the formation of oxygen defects and strengthen ligand-to-metal coordination. The complementarity inherent in charge compensation within complex systems is unveiled and the restrained lattice parameters deviations without interior volume residuals are successfully achieved. As a result, the multicationic cathode exhibits improved cycling stability and Na + diffusion kinetics in both half and full cells. The cathode chemistries outlined here broaden the prospects for lattice engineering to alleviate bulk fatigue and open up the possibility to develop an economically viable layered oxides with long durability.

Wang, Haoji [Central South University, Changsha (C↗

DOE OSTI2014

Atomic-Scale Chemical, Physical and Electronic Properties of the Subsurface Hydride of Palladium

We employed low-temperature, extreme-high vacuum scanning tunneling microscopy (STM) to investigate the roles of subsurface hydride (H) and deuteride (D) in the surface reconstruction and surface reactivity of Pd{110}. Specifically, we gained the ability to tailor the surface structure of Pd{110} both by preparation method and by deposition of deuterium from the gas phase. We observed thiophene at low coverage on Pd{110} to determine its adsorption orientation and electronic structure through scanning tunneling spectroscopy (STS) – namely, conductance spectroscopy and differential conductance imaging. We developed the methods necessary to coadsorb D adatoms with thiophene molecules, and to induce the reaction of individual molecules with predefined subsurface H or D features. In the case of Pd{110}, we found a much more pronounced effect from subsurface D, as it is influenced by the surface directionality. These experiments facilitate an understanding of the role of surface and subsurface H and D in heterogeneous catalytic processes, specifically in the hydrodesulfuization (HDS) of thiophene, an important and ubiquitous component found to be detrimental to petroleum refining.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2008

Foam Spray Cooling Heat Transfer Performance Study

Previous studies have shown that spray cooling heat flux enhancement may be attained using enhanced surfaces. However, most enhanced surface spray cooling studies have been limited to extended and/or embedded surface structures. This study investigates the effect of foam on spray cooling heat flux. The foam used was graphite Poco Foam. The foam piece was attached to a copper block with a cross-sectional area of 2.0 cm(sup 2) using high thermal conductivity epoxy as the thermal interface material (TIM). Measurements were also obtained on a heater block with a flat surface for purposes of baseline comparison. A 2x2 nozzle array was used with PF-5060 as the working fluid. Thermal performance data was obtained under nominally degassed conditions (chamber pressure of 41.4 kPa). Results show that the highest heat flux (CHF) attained was 113 W/cm(sup 2) using the graphite Poco Foam.

Silk, E. A.↗

DOE OSTI2015

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

This Special Topic section on Advanced Electronic Structure Methods for Solids and Surfaces contains a collection of research papers that showcase recent advances in the high accuracy prediction of materials and surface properties. It provides a timely snapshot of a growing field that is of broad importance to chemistry, physics, and materials science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Mesoporous Silica-Supported Amidozirconium-Catalyzed Carbonyl Hydroboration

The hydroboration of aldehydes and ketones using a silica-supported zirconium catalyst is reported. Reaction of Zr(NMe 2 ) 4 and mesoporous silica nanoparticles (MSN) provides the catalytic material Zr(NMe 2 ) n @MSN. Exhaustive characterization of Zr(NMe 2 ) n @MSN with solid-state (SS)NMR and infrared spectroscopy, as well as through reactivity studies, suggests its surface structure is primarily ≡SiOZr(NMe 2 ) 3 . The presence of these nitrogen-containing zirconium sites is supported by 15 N NMR spectroscopy, including natural abundance 15 N NMR measurements using dynamic nuclear polarization (DNP) SSNMR. The Zr(NMe 2 ) n @MSN material reacts with pinacolborane (HBpin) to provide Me 2 NBpin and the material ZrH/Bpin@MSN that is composed of interacting surface-bonded zirconium hydride and surface-bonded borane ≡SiOBpin moieties in an approximately 1:1 ratio, as well as zirconium sites coordinated by dimethylamine. The ZrH/Bpin@MSN is characterized by 1 H/ 2 H and 11 B SSNMR and infrared spectroscopy and through its reactivity with D 2 . The zirconium hydride material or the zirconium amide precursor Zr(NMe 2 ) n @MSN catalyzes the selective hydroboration of aldehydes and ketones with HBpin in the presence of functional groups that are often reduced under hydroboration conditions or are sensitive to metal hydrides, including olefins, alkynes, nitro groups, halides, and ethers. Remarkably, this catalytic material may be recycled without loss of activity at least eight times, and air-exposed materials are catalytically active. These supported zirconium centers are robust catalytic sites for carbonyl reduction and that surface-supported, catalytically reactive zirconium hydride may be generated from zirconium-amide or zirconium alkoxide sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.

Chemistry↗

DOE OSTI2022

Tailoring Disordered/Ordered Phases to Revisit the Degradation Mechanism of High‐Voltage LiNi 0.5 Mn 1.5 O 4 Spinel Cathode Materials

Abstract In the spinel oxide cathode family, LiNi 0.5 Mn 1.5 O 4 (LNMO) shows a high operating voltage (≈4.7 V vs Li/Li + ) and excellent Li‐ion mobility with stable 3D conducting channels. Ni/Mn cation disordered and ordered phases usually coexist in LNMO materials, and they have distinct structural and electrochemical properties, resulting in different battery performances for LNMO materials with different phase compositions. Identifying the correlation between phase compositions and electrochemical properties is of significance to the improvement of battery performance and understanding of degradation mechanisms. Herein, the disordered/ordered phase compositions in LNMO materials are tailored by post‐annealing strategies and their impacts on electrochemical performance and degradation mechanisms from the surface to the bulk are systematically investigated. The ordered phase increases rapidly as Mn 3+ is oxidized to Mn 4+ through a post‐annealing process. LNMO with an intermediate fraction of disordered and ordered phases gives rise to improved cycling stability. This article further reports that a high ordered phase fraction can preferentially protect Ni from dissolution during cycling. However, these results suggest that the transition metal dissolution and surface structural change of LNMO do not exhibit a direct correlation with cycling stability. These results indicate the capacity fading mainly correlates with the bulk structural distortion, leading to decreased Li‐ion kinetics.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. As a result, through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Origin of Anisotropic Molecular Packing in Vapor-Deposited Alq 3 Glasses

Anisotropic molecular packing is a key feature that makes glasses prepared by physical vapor deposition (PVD) unique materials, warranting a mechanistic understanding of how a PVD glass attains its structure. To this end, we use X-ray scattering and ellipsometry to characterize the structure of PVD glasses of tris(8-hydroxyquinoline) aluminum (Alq 3 ), a molecule used in organic electronics, and compare our results to simulations of its supercooled liquid. X-ray scattering reveals a tendency for molecular layering in Alq 3 glasses that depends upon the substrate temperature during deposition and the deposition rate. Simulations reveal that the Alq 3 supercooled liquid, like liquid metals, exhibits surface layering. We propose that the layering in Alq 3 glasses observed here as well as the previously reported bulk dipole orientation are inherited from the surface structure of the supercooled liquid. This work significantly advances our understanding of the mechanism governing the formation of anisotropic structure in PVD glasses.

36 MATERIALS SCIENCE↗