114 research outputs found
Small Polarons in Transition Metal Oxides
The formation of polarons is a pervasive phenomenon in transition metal oxide
compounds, with a strong impact on the physical properties and functionalities
of the hosting materials. In its original formulation the polaron problem
considers a single charge carrier in a polar crystal interacting with its
surrounding lattice. Depending on the spatial extension of the polaron
quasiparticle, originating from the coupling between the excess charge and the
phonon field, one speaks of small or large polarons. This chapter discusses the
modeling of small polarons in real materials, with a particular focus on the
archetypal polaron material TiO2. After an introductory part, surveying the
fundamental theoretical and experimental aspects of the physics of polarons,
the chapter examines how to model small polarons using first principles schemes
in order to predict, understand and interpret a variety of polaron properties
in bulk phases and surfaces. Following the spirit of this handbook, different
types of computational procedures and prescriptions are presented with specific
instructions on the setup required to model polaron effects.Comment: 36 pages, 12 figure
Influence of surface atomic structure demonstrated on oxygen incorporation mechanism at a model perovskite oxide
Perovskite oxide surfaces catalyze oxygen exchange reactions that are crucial for fuel cells, electrolyzers, and thermochemical fuel synthesis. Here, by bridging the gap between surface analysis with atomic resolution and oxygen exchange kinetics measurements, we demonstrate how the exact surface atomic structure can determine the reactivity for oxygen exchange reactions on a model perovskite oxide. Two precisely controlled surface reconstructions with (4 × 1) and (2 × 5) symmetry on 0.5 wt.% Nb-doped SrTiO3(110) were subjected to isotopically labeled oxygen exchange at 450 °C. The oxygen incorporation rate is three times higher on the (4 × 1) surface phase compared to the (2 × 5). Common models of surface reactivity based on the availability of oxygen vacancies or on the ease of electron transfer cannot account for this difference. We propose a structure-driven oxygen exchange mechanism, relying on the flexibility of the surface coordination polyhedra that transform upon dissociation of oxygen molecules.Austrian Science Fund (SFB “ Functional Oxide Surfaces and Interfaces ” - FOXSI, Project F 45)European Research Council Advanced Grant (“OxideSurfaces” (Project ERC-2011-ADG_20110209))National Science Foundation (U.S.). Division of Materials Research (CAREER Award Grant No. 1055583
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Rapid Deployment Drilling System for on-site inspections under a Comprehensive Test Ban Preliminary Engineering Design
While not a new drilling technology, coiled-tubing (CT) drilling continues to undergo rapid development and expansion, with new equipment, tools and procedures developed almost daily. This project was undertaken to: analyze available technological options for a Rapid Deployment Drilling System (RDDS) CT drilling system: recommend specific technologies that best match the requirements for the RDDS; and highlight any areas where adequate technological solutions are not currently available. Postshot drilling is a well established technique at the Nevada Test Site (NTS). Drilling provides essential data on the results of underground tests including obtaining samples for the shot zone, information on cavity size, chimney dimensions, effects of the event on surrounding material, and distribution of radioactivity
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