A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps

In this paper, we use a model of hydrogenated amorphous silicon generated from molecular dynamics with density functional theory calculations to examine how the atomic geometry and the optical and mobility gaps are influenced by mild hydrogen oversaturation. The optical and mobility gaps show a volcano curve as the hydrogen content varies from undersaturation to mild oversaturation, with largest gaps obtained at the saturation hydrogen concentration. At the same time, mid-gap states associated with dangling bonds and strained Si-Si bonds disappear at saturation but reappear at mild oversaturation, which is consistent with the evolution of optical gap. The distribution of Si-Si bond distances provides the key to the change in electronic properties. In the undersaturation regime, the new electronic states in the gap arise from the presence of dangling bonds and strained Si-Si bonds, which are longer than the equilibrium Si-Si distance. Increasing hydrogen concentration up to saturation reduces the strained bonds and removes dangling bonds. In the case of mild oversaturation, the mid-gap states arise exclusively from an increase in the density of strained Si-Si bonds. Analysis of our structure shows that the extra hydrogen atoms form a bridge between neighbouring silicon atoms, thus increasing the Si-Si distance and increasing disorder in the sample.

Robust Uncertainty Quantification and Scalable Computation for Computer Models with Massive Output

Uncertainty quantification (UQ) is both an old and new concept. The current novelty lies in the interactions and synthesis of mathematical models, computer experiments, statistics, field/real experiments, and probability theory, with a particular emphasize on the large-scale simulations by computer models. The challenges not only come from the complication of scientific questions, but also from the size of the information. It is the focus in this thesis to provide statistical models that are scalable to massive data produced in computer experiments and real experiments, through fast and robust statistical inference.

Chapter 2 provides a practical approach for simultaneously emulating/approximating massive number of functions, with the application on hazard quantification of Soufri\`{e}re Hills volcano in Montserrate island. Chapter 3 discusses another problem with massive data, in which the number of observations of a function is large. An exact algorithm that is linear in time is developed for the problem of interpolation of Methylation levels. Chapter 4 and Chapter 5 are both about the robust inference of the models. Chapter 4 provides a new criteria robustness parameter estimation criteria and several ways of inference have been shown to satisfy such criteria. Chapter 5 develops a new prior that satisfies some more criteria and is thus proposed to use in practice.

Characterization of the defined MDC types and compilation of MDC initiation times (excel-file 19 kB)

Mud accumulates on continental shelves under a variety of environmental conditions and results in a diverse formation of mud depocenters (MDCs). Their three-dimensional architectures have been in the focus of several recent studies. Due to some terminological confusion concerning MDCs, the present study sets out to define eight individual MDC types in terms of surface sediment distribution and internal geometry. Under conditions of substantial sediment supply, prodeltas (distal zones off river deltas; triangular sheets), subaqueous deltas (disconnected from deltas by strong normal-to-shore currents; wedge-like clinoforms), and mud patches (scattered distribution) and mud blankets (widespread covers) are formed. Forced by hydrodynamic conditions, mud belts in the strict sense (detached from source; elongated bodies), and shallow-water contourite drifts (detached from source; growing normal to prevailing current direction; triangular clinoforms) develop. Controlled by local morphology, mud entrapments (in depressions, behind morphological steps) and mud wedges (triangular clinoforms growing in flow direction) are deposited. Shelf mud deposition took place (1) during early outer-shelf drowning (~14 ka), (2) after inner-shelf inundation to maximum flooding (9.5-6.5 ka), and (3) in sub-recent times (<2 ka). Subsequent expansion may be (1) concentric, in cases where the depocenter formed near the fluvial source, (2) uni-directional, extending along advective current transport paths, and (3) progradational, forming clinoforms that grow either parallel or normal to the bottom current direction. Classical mud belts may be initiated around defined nuclei, the remote sites of which are determined by seafloor morphology rather than the location of the source. From a stratigraphic perspective, mud depocenters coincide with sea-level highstand-related, shelf-wide condensed sections. They often show a conformable succession from transgressive to highstand systems tract stages.

Table 1: Potassium-argon dates on whole rock lavas from Mt. Giluwe

A series of K-Ar dates from Mt Giluwe volcano is reported and its relevance to the Quaternary history of the volcano is discussed. The period between about 380 000 and 220 000 years BP seems to have been one of major volcanic activity. During the volcanic activity there were periods of ice cover probably of short duration. The oldest evidence of glacial action predates a lava flow dated at between 340 000 and 380 000 years. At about 290 000 years an ice cap of a thickness of at least 100 m covered the summit area and one or a series of subglacial eruption(s) led to the formation of palagonitic breccia. This event was probably associated with a complete melting of the ice since it was followed almost immediately by the eruption of a thick sequence of normal lava flows which range in age from about 289 000 years to about 220 000 years. Subsequent volcanic activity was less significant and no dates are available on this.

(Table 1) Chemical and isotopic composition of pore fluids in cores TGC-1 and TGC-6

The role of sediment diagenesis in the marine cycles of Li and B is poorly understood. Because Li and B are easily mobilized during burial and are consumed in authigenic clay mineral formation, their abundance in marine pore waters varies considerably. Exchange with the overlying ocean through diffusive fluxes should thus be common. Nevertheless, only a minor Li sink associated with the low-temperature alteration of volcanic ash has been observed. We describe a low-temperature diagenetic environment in the Black Sea dominated by the alteration of detrital plagioclase feldspars. Fluids expelled from the Odessa mud volcano in the Sorokin Trough originate from shallow (~100-400 m deep) sediments which are poor in volcanic materials but rich in anorthite. These fluids are depleted in Na+, K+, Li+, B, and 18O and enriched in Ca2+ and Sr2+, indicating that anorthite is dissolving and authigenic clays are forming. Using a simple chemical model, we calculate the pH and the partial pressure of CO2 (PCO2) in fluids associated with this alteration process. Our results show that the pH of these fluids is up to 1.5 pH units lower than in most deep marine sediments and that PCO2 levels are up to several hundred times higher than in the atmosphere. These conditions are similar to those which favor the weathering of silicate minerals in subaerial soil environments. We propose that in Black Sea sediments enhanced organic matter preservation favors CO2 production through methanogenesis and results in a low pore water pH, compared to most deep sea sediments. As a result, silicate mineral weathering, which is a sluggish process in most marine diagenetic environments, proceeds rapidly in Black Sea sediments. There is a potential for organic matter-rich continental shelf environments to host this type of diagenesis. Should such environments be widespread, this new Li and B sink could help balance the marine Li and Li isotope budgets but would imply an apparent imbalance in the B cycle.

(Table 1) Composition of interstitial waters from ODP Leg 125 sites

Pore waters were collected from nine sites during Leg 125 of the Ocean Drilling Program (ODP). The first four sites (778-781) were drilled in the Mariana forearc on and near Conical Seamount, an active serpentine "mud volcano" located about 80 km behind the trench axis and 120 km in front of the active island arc. The last five sites (782-786) were drilled in the Izu-Bonin forearc between the trench and the outer arc high. Pore waters from the five sites from both areas that penetrated serpentine silts (Sites 778,779,780,783, and 784) are discussed in detail by Mottl (this volume). Here we report analyses of the pore waters from all nine sites for Li, Rb, Sr, Ba, Mn, B, and the sulfur isotopic ratio of dissolved sulfate. Sampling methods and results of analyses for major and minor species determined aboard ship were presented by Fryer, Pearce, Stokking, et al. (1990, doi:10.2973/odp.proc.ir.125.1990).

Conventional and 40Ar/39Ar K-Ar ages of volcanic rocks at DSDP Leg 55 Holes

Conventional K-Ar, 40Ar/39Ar total fusion, and 40Ar/39Ar incremental heating data on hawaiite and tholeiitic basalt samples from Ojin (Site 430), alkalic basalt samples from Nintoku (Site 432), and alkalic and tholeiitic basalt samples from Suiko (Site 433) seamounts in the Emperor Seamount chain give the following best ages for these volcanoes: Ojin = 55.2 ± 0.7 m.y., Nintoku = 56.2 ± 0.6 m.y., and Suiko = 64.7 ± 1.1 m.y. These new data bring to 27 the number of dated volcanoes in the Hawaiian-Emperor volcanic chain. The new dates prove that the age progression from Kilauea Volcano on Hawaii (0 m.y.) through the Hawaiian-Emperor bend (- 43 m.y.) to Koko Seamount (48.1 m.y.) in the southernmost Emperor Seamounts continues more than halfway up the Emperor chain to Suiko Seamount. The age versus distance data for the Hawaiian-Emperor chain are consistent with the kinematic hot-spot hypothesis, which predicts that the volcanoes are progressively older west and north away from the active volcanoes of Kilauea and Mauna Loa. The data are consistent with an average volcanic propagation velocity of either 8 cm/year from Suiko to Kilauea or of 6 cm/year from Suiko to Midway followed by a velocity of 9 cm/year from Midway to Kilauea, but it appears that the change in direction that formed the Hawaiian- Emperor bend probably was not accompanied by a major change in velocity.

Sedimentology of a Middle Jurassic Base-of-Slope environment, Cutri Formation, Mallorca

The Cutri Formation’s, type location, exposed in the NW of Mallorca, Spain has previously been described by Álvaro et al., (1989) and further interpreted by Abbots (1989) unpublished PhD thesis as a base-of-slope carbonate apron. Incorporating new field and laboratory analysis this paper enhances this interpretation. From this analysis, it can be shown without reasonable doubt that the Cutri Formation was deposited in a carbonate base-of-slope environment on the palaeowindward side of a Mid-Jurassic Tethyan platform. Key evidence such as laterally extensive exposures, abundant deposits of calciturbidtes and debris flows amongst hemipelagic deposits strongly support this interpretation.

Near-real-time service provision during effusive crises at Etna and Stromboli: basis and implementation of satellite-based IR operations

Using the NEODAAS-Dundee AVHRR receiving station (Scotland), NEODAAS-Plymouth can provide calibrated brightness temperature data to end users or interim users in near-real time. Between 2000 and 2009 these data were used to undertake volcano hot spot detection, reporting and time-average discharge rate dissemination during effusive crises at Mount Etna and Stromboli (Italy). Data were passed via FTP, within an hour of image generation, to the hot spot detection system maintained at Hawaii Institute of Geophysics and Planetology (HIGP, University of Hawaii at Manoa, Honolulu, USA). Final product generation and quality control were completed manually at HIGP once a day, so as to provide information to onsite monitoring agencies for their incorporation into daily reporting duties to Italian Civil Protection. We here describe the processing and dissemination chain, which was designed so as to provide timely, useable, quality-controlled and relevant information for ‘one voice’ reporting by the responsible monitoring agencies.

Near-real-time service provision during effusive crises at Etna and Stromboli: basis and implementation of satellite-based IR operations

Using the NEODAAS-Dundee AVHRR receiving station (Scotland), NEODAAS-Plymouth can provide calibrated brightness temperature data to end users or interim users in near-real time. Between 2000 and 2009 these data were used to undertake volcano hot spot detection, reporting and time-average discharge rate dissemination during effusive crises at Mount Etna and Stromboli (Italy). Data were passed via FTP, within an hour of image generation, to the hot spot detection system maintained at Hawaii Institute of Geophysics and Planetology (HIGP, University of Hawaii at Manoa, Honolulu, USA). Final product generation and quality control were completed manually at HIGP once a day, so as to provide information to onsite monitoring agencies for their incorporation into daily reporting duties to Italian Civil Protection. We here describe the processing and dissemination chain, which was designed so as to provide timely, useable, quality-controlled and relevant information for ‘one voice’ reporting by the responsible monitoring agencies.