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At least 1,243 records · Page 69

Impact of aqueous solution pH on network structure of corrosion–induced surface layers of boroaluminosilicate glass

Understanding of the long-term stability of vitrified nuclear waste glass is critical to its safe storage, but knowledge gaps remain regarding the corrosion mechanism, especially with respect to surface alteration layers whose presence changes the observed corrosion rates. Here, we report the aqueous corrosion of a model boroaluminosilicate glass at ground water relevant pHs as investigated by vibrational spectroscopy to understand the network structure of the alteration layer that we hypothesize controls the corrosion rates. Both specular reflection infrared spectroscopy and infrared variable angle spectroscopic ellipsometry were used to elucidate details of the structure of the alteration layers formed at pH 7 and pH 9. After 2312 days, the thickness of the alteration layer is found to be ~2000 nm for corrosion at pH 7 and ~300 nm for corrosion at pH 9. Here, the interpretation of the vibrational spectra suggests that alteration layers formed at pH 7 and pH 9 both exhibit a porous network with "silica-like" structures, but with differences in the bond lengths and bond angles in the glass network. Moreover, the relative abundance of the hydrous species within the porous network appears to be dependent on pH. Additionally, the spectroscopic data suggest that the B and Ca trapped in the alteration layer during the secondary corrosion of the pH 9 pre-corroded sample in pH 3 solution are hydrated within the nano-porous layer and not bound to the silicate network. However, the precise chemical form remains to be determined. Based on these findings, we propose that the combination of the network structure of the alteration layer and the relative abundance of hydrous species within the alteration layer act to control the transport of ionic species dissolved from the reaction front to the aqueous solution outside the glass.

36 MATERIALS SCIENCE↗

Light Extraction System for OLED (LESO)

The DOE Office of Energy Efficiency and Renewable Energy is funding development of Solid-State Lighting (SSL) to replace incandescent and fluorescent technologies. A more aggressive innovation schedule could achieve site electricity consumption reductions from current projections of 40% to 60% by the year 2030 when compared to the no-LED scenario in the United States. These increased reductions would total an increase in savings of 395 TWh of energy. Based on preliminary data showing improvements of 2x in extraction efficiency with diffuser films, we will optimize surface relief structures to maximize the light extraction efficiency of OLED devices and test the optimized structures in prototype samples. To address the DOE desire for rapid SSL acceptance, Luminit, LLC, proposes to develop a new Light Extraction System for OLED (LESO) implemented in an ultraviolet (UV)-curable HRI polymer. The LESO uses optimized surface relief structures in high-index and low-index interfaces, which will significantly increase light extraction from the OLEDs. The LESO will significantly reduce environmental pollution compared to incandescent, compact fluorescent (CFL), and LED lamps. It will do so at a low price compared to other technologies, and with extremely high quality lighting (nearly perfect color matching, for example). Through LESO adoption, both CO 2 and other pollutants will be reduced by hundreds of megatons annually.

47 OTHER INSTRUMENTATION↗

Structural and electronic properties of polar MnO ultrathin film grown on Ag(111)

Surface electronic structure of ultrathin polar MnO film was studied by Low-energy Electron Diffraction (LEED) and Photoemission Spectroscopic (PES) techniques. Epitaxial monolayer to facet formation with increasing film thickness has been observed by LEED. Our LEED result shows p(2x2) surface reconstruction along with facet formation, stabilize the polar MnO(111) surface. The core levels and the valence band electronic structure of MnO films have been studied as a function of film thickness using X-ray and ultraviolet photoelectron spectroscopy techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Atomic scale study of surface orientations and energies of Ti 2 O 3 crystals

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern their chemical behavior. In this paper, the surface atomistic structure and termination of Ti 2 O 3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) calculations. STEM imaging reveals that the Ti 2 O 3 crystals are most often faceted along (001), (012), (-114), and (1–20) planes. The DFT calculation indicates that the (012) surface with TiO-termination has the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces in Ti 2 O 3 nanocrystals. Finally, these observations provide insights for exploring the interfacial process involving Ti 2 O 3 nanoparticles.

36 MATERIALS SCIENCE↗

SOLAR MAGNETIZED TORNADOES: ROTATIONAL MOTION IN A TORNADO-LIKE PROMINENCE

Su et al. proposed a new explanation for filament formation and eruption, where filament barbs are rotating magnetic structures driven by underlying vortices on the surface. Such structures have been noticed as tornado-like prominences when they appear above the limb. They may play a key role as the source of plasma and twist in filaments. However, no observations have successfully distinguished rotational motion of the magnetic structures in tornado-like prominences from other motions such as oscillation and counter-streaming plasma flows. Here we report evidence of rotational motions in a tornado-like prominence. The spectroscopic observations in two coronal lines were obtained from a specifically designed Hinode/EIS observing program. The data revealed the existence of both cold and million-degree-hot plasma in the prominence leg, supporting the so-called prominence-corona transition region. The opposite velocities at the two sides of the prominence and their persistent time evolution, together with the periodic motions evident in SDO/AIA dark structures, indicate a rotational motion of both cold and hot plasma with a speed of ∼5 km s{sup –1}.

79 ASTRONOMY AND ASTROPHYSICS↗

In-situ sputtering apparatus

A sputtering apparatus that includes at least a target presented as an inner surface of a confinement structure, the inner surface of the confinement structure is preferably an internal wall of a circular tube. A cathode is disposed adjacent the internal wall of the circular tube. The cathode preferably provides a hollow core, within which a magnetron is disposed. Preferably, an actuator is attached to the magnetron, wherein a position of the magnetron within the hollow core is altered upon activation of the actuator. Additionally, a carriage supporting the cathode and communicating with the target is preferably provided, and a cable bundle interacting with the cathode and linked to a cable bundle take up mechanism provided power and coolant to the cathode, magnetron, actuator and an anode of the sputtering apparatus.

42 ENGINEERING↗

Structural disorder-driven topological phase transition in noncentrosymmetric BiTeI

In this work, we investigate using local structural disorder to induce a topologically nontrivial phase in a solid state system. Using first-principles calculations, we introduce structural disorder in the trivial insulator BiTeI and observe the emergence of a topological insulating phase. By modifying the bonding environments, the crystal-field splitting is enhanced, with spin-orbit interactions producing a band inversion in the bulk electronic structure. Analysis of the Wannier charge centers and the surface electronic structure reveals a strong topological insulator with Dirac surface states. Finally, we propose a prescription for inducing topological states from disorder in crystalline materials. Understanding how local environments produce topological phases is a key step for predicting disordered and amorphous topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogeneous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze the electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain a granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage.

database↗

Interaction of soft x-ray laser pulse radiation with aluminum surface: Nano-meter size surface modification

Interaction of soft x-ray laser radiation with material and caused modification of the exposed surface has both physical and practical interests. We irradiated the focusing soft x-ray laser (SXRL) pulses having a wavelength of 13.9 nm and the duration of 7 ps to aluminum (Al) surface. After the SXRL irradiation process, the irradiated Al surface was observed with a scanning electron microscope. The surface modifications caused by SXRL single pulse exposure were clearly seen. In addition, it was found that the conical structures having around 100 nm in diameters were formed in the shallow features. The nano-meter size modified structures at Al surface induced by SXRL pulse is interesting as the newly surface structure. Hence, the SXRL beam would be a candidate for a tool of micromachining. We also provide a thermomechanical modeling of SXRL interaction with Al briefly to explain the surface modification.

36 MATERIALS SCIENCE↗

Functioning Mechanism of AlF 3 Coating on the Li- and Mn-Rich Cathode Materials

We report systematic studies of the microstructural changes of uncoated and AlF3-coated Li-rich Mn-rich (LMR) cathode materials (Li1.2Ni0.15Co0.10Mn0.55O2) before and after cycling using a combination of aberration-corrected scanning/transmission electron microscopy (S/TEM) and electron energy loss spectroscopy (EELS). TEM coupled with EELS provides detailed information about the crystallographic and electronic structure changes that occur after cycling, thus revealing the fundamental improvement mechanism of surface coating. The results demonstrate that the surface coating reduces oxidation of the electrolyte at high voltage, suppressing the accumulation of a thick solid electrolyte interface (SEI) layer on electrode particle surface. Surface coating significantly enhances the stability of the surface structure and protects the electrode from severe etching/corrosion by the acidic species in the electrolyte, reducing the formation of etched surfaces and corrosion pits. Moreover, surface coating alleviates the undesirable voltage fade by mitigating layered to spinel-like phase transformation in the bulk region of the material. These fundamental findings may also be widely applied to explain the functioning mechanisms of other surface coatings used in a broad range of electrode materials.

Zheng, Jianming↗

Valence transition and termination-dependent surface states in the topological Kondo semimetal YbPtBi

Here, the Yb-terminated and Bi-terminated (111) surface electronic structure of topological Kondo semimetal YbPtBi is investigated using both density-functional-theory (DFT) -based calculations and angle-resolved photoemission spectroscopy (ARPES). The cleavage plane is found to be between Yb-layers and Bi-layers in both experiment and theory, and the broken inversion symmetry ensures the Yb-terminated surface does not mix with the Bi-terminated surface. The ARPES results at the Bi-terminated surface are similar to those reported for YPtBi or LuPtBi, and they can be well explained using DFT calculations assuming trivalent Yb atoms. In contrast, at the Yb-terminated surface, a trivalent to divalent transition and reduced hybridization with conduction electrons for the topmost Yb atoms are observed, as a result of reduced bonding with Bi-atoms. In addition, the Fermi arc features induced by the triply degenerate-points, which are missing at the Bi-terminated surface, can be identified at the Yb-terminated surface. Our study demonstrates unambiguously the reconstruction of surface electronic structure due to the valence transition of the lanthanide element in a Kondo lattice system.

36 MATERIALS SCIENCE↗

Enhancing Low-Temperature Syngas Production via Surface Tailoring of Supported Intermetallic Nanocatalysts

An active and coke-resistant silica-encapsulated intermetallic Ni 3 Zn nanoparticle catalyst was developed for low-temperature (450 °C) dry reforming of methane (DRM). The catalyst exhibited a remarkable 4-fold increase in activity (4.5 s –1 ) with over 99% CO selectivity and 3 orders of magnitude less carbonaceous species and demonstrated remarkable stability (70 h) compared to that of a monometallic Ni catalyst. Here, the key is the combined effect of surface ensemble structure and electronic interaction modulation through the surface composition tailoring achieved by off-stoichiometric Ni and Zn loading in controlling surface chemistry for achieving different activities and H 2 /CO ratios. Characterized by ion spectroscopy, X-ray photoelectron spectroscopy, and the neutron pair distribution function, it was revealed that paired Ni δ – –Zn δ+ active sites are crucial for DRM. Transient infrared spectroscopy and isotopic analysis uncovered the synergistic effect of Ni δ – –Zn δ+ sites in activating C–H bonds and dissociating CO 2 to prevent coke formation under low-temperature conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Absence of a Dirac gap in ferromagnetic Cr x (Bi 0.1 Sb 0.9 ) 2-x Te 3

Magnetism breaks the time-reversal symmetry expected to open a Dirac gap in 3D topological insulators that consequently leads to the quantum anomalous Hall effect. The most common approach of inducing a ferromagnetic state is by doping magnetic 3d elements into the bulk of 3D topological insulators. In Cr 0.15 (Bi 0.1 Sb 0.9 ) 1.85 Te 3 , the material where the quantum anomalous Hall effect was initially discovered at temperatures much lower than the ferromagnetic transition, T C , the scanning tunneling microscopy studies have reported a large Dirac gap of ~20–100 meV. The discrepancy between the low temperature of quantum anomalous Hall effect (< C ) and large spectroscopic Dirac gaps (>>T C ) found in magnetic topological insulators remains puzzling. Here, we used angle-resolved photoemission spectroscopy to study the surface electronic structure of the pristine and potassium doped surface of Cr 0.15 (Bi 0.1 Sb 0.9 ) 1.85 Te 3 . Upon potassium deposition, the p-type surface state of the pristine sample was turned into an n-type, allowing the spectroscopic observation of Dirac point. Finally, we find a gapless surface state, with no evidence of a large Dirac gap reported in tunneling studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Formation of Oxide Layers on a Titanium Surface by Irradiation with Femtosecond Laser Pulses

By subjecting technical grade titanium to irradiation with femtosecond laser pulses with high energy density, we create a microporous nanocrystalline oxide layer with a thickness of ∼50 μm on its surface. The structure and phase composition of the modified surface layers are studied using X-ray diffraction and high-resolution scanning and transmission electron microscopies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Giant Undulations Driven by Pitch‐Angle Scattering of Time Domain Structures Modulated by Plasmapause Surface Wave

Abstract Plasmapause surface waves (PSWs) near the plasmapause boundary are regarded to be the magnetospheric source of ionospheric auroral giant undulations (GUs) located at the equatorward boundary of diffuse aurora. However, the observational evidence of wave‐particle interaction connecting PSWs and GUs is absent. In this letter, we demonstrate GUs are driven by pitch‐angle scattering of time domain structures modulated by the PSWs, based on the conjugated ionospheric and magnetospheric observations. Specifically, ionospheric GUs are lighted by the pitch‐angle scattering of <1 keV thermal electron and ions and energetic ions with energy up to dozens of keV near the plasmapause. Further, the total fluxes during one PSW period and energy of scattered electron and ions determine the size and luminosity of GUs. Our research provides observational evidence that PSWs cause periodic electron precipitation via modulating the time domain structures rather than the previously predicted chorus or electron cyclotron harmonic waves.

Zhou, Yi‐Jia [Weihai Institute for Interdisciplina↗

The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

36 MATERIALS SCIENCE↗

Real time nanoscale structural evaluation of gold structures on Si (100) surface using in-situ transmission electron microscopy

Transport behavior of gold nanostructures on Si(100) substrate during annealing under high vacuum has been investigated using in-situ real time transmission electron microscopy (TEM). A comparative study has been done on the morphological changes due to annealing under different vacuum environments. Au thin films of thickness ∼2.0 nm were deposited on native oxide covered silicon substrate by using thermal evaporation system. In-situ real time TEM measurements at 850 °C showed the isotropic growth of rectangular/square shaped gold-silicon alloy structures. During the growth, it is observed that the alloying occurs in liquid phase followed by transformation into the rectangular shapes. For similar system, ex-situ annealing in low vacuum (10{sup −2} millibars) at 850 °C showed the spherical gold nanostructures with no Au-Si alloy formation. Under low vacuum annealing conditions, the rate of formation of the oxide layer dominates the oxide desorption rate, resulting in the creation of a barrier layer between Au and Si, which restricts the inter diffusion of Au in to Si. This work demonstrates the important role of interfacial oxide layer on the growth of nanoscale Au-Si alloy structures during the initial growth. The time dependent TEM images are presented to offer a direct insight into the fundamental dynamics of the sintering process at the nanoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗