Rigid unit modes in the molecular dynamics simulation of quartz and the incommensurate phase transition

A molecular dynamics simulation of quartz at different temperatures both in the a and in the phase has been conducted. The - phase transition could be observed. A phonon analysis of the -phase confirms and rounds out in a quantitative way the origin of the incommensurate (ic) modulated phase. In particular it traces the optic soft mode at becoming (to a good approximation) a so-called rigid unit mode (RUM) at q0, and elucidates its coupling to the transverse acoustic mode which precipitates the incommensurate transition. This success underpins and illuminates the concept of RUMs and their role in structural phase transitions.     

Palaeobotanical evidence of wildfires in the Late Palaeozoic of South America – Early Permian, Rio Bonito Formation, Paraná Basin, Rio Grande do Sul, Brazil

Fossil charcoal, as direct evidence of palaeowildfires, has repeatedly been reported from several plant-bearing deposits from the Late Palaeozoic of the Northern Hemisphere. In contrast charcoal reports from the Late Palaeozoic deposits of the Southern Hemisphere are relatively rare in comparison to the Northern Hemisphere. Although the presence of pyrogenic coal macerals has repeatedly been reported from Late Palaeozoic coals from South America, no detailed anatomical investigations of such material have been published so far. Here is presented an anatomical analysis of charcoal originating from Early Permian sediments of the Quitéria Outcrop, Rio Bonito Formation, Paraná Basin, located in the central-eastern portion of Rio Grande do Sul, Brazil. This charcoal comes from two different coaly facies, and it was possible to scrutinize between three types, based on anatomical characters of the charcoal. Two of these charcoal types can be correlated to gymnosperm woods, and the other type corresponds to strongly permineralized bark with characteristic features of lycopsids. The presence of charcoal in different facies, ranging from parautochtonous to allochtonous origin, indicates that different vegetation types, i.e. plants which grew under wet conditions in the lowland as well as in the more dry hinterland, have experienced wildfires. Taking into account previous petrographic and lithological analyses from the facies in which the charcoal occurs and from the conditions of the wood and bark fragments, it was possible to speculate that the intensity of such wildfires most probably corresponds to forest-crown fires. Moreover, it is possible to state that wildfires have been a more or less common element in distinct Late Palaeozoic terrestrial ecosystems in the South American part of Gondwana. The data support previous assumptions on the occurrence of wildfires in the Early Permian of the Paraná Basin which were based solely on coal-petrographic data.     

The solubility of [4H]Si defects in α-quartz and their role in the formation of molecular water and related weakening on heating

The nature of the solubility of water as [4H]_Si defects in quartz, and their role in providing a source of molecular water on heating, is investigated. Existing ab inito energy calculations on the incorporation of water in quartz are used to show that energetically 4H for Si substitution is likely to constitute the most prevalent mode of water uptake on the atomic scale in quartz under equilibrium conditions, and that the planar defects previously observed by a number of different authors by electron microscopy in wet quartz are likely to be planar rafts of aggregated [4H]_Si defects which are formed on supersaturation. These new conclusions call into question the previous identification of the planar defects as high pressure water clusters and require that their role in the production of molecular water in the context of recent theories of hydrolytic weakening be re-assessed. Accordingly the existing ab initio results have been used to establish the characteristics of the phase diagram for the system quartz-water in the temperature and pressure range of interest in hydrolytic weakening. Additional electron-optical experiments on wet quartz show that, on annealing at temperature in the electron microscope, similar planar defects develop in wet quartz by a diffusion process. In the context of existing theories of hydrolytic weakening it is now proposed that the conversion of [4H]_Si defects to molecular water, where this is dictated by the equilibrium phase diagram, leads to a relatively large increase in volume and to the appearance of the bubbles of free water and the nucleation of associated prismatic dislocation loops of Burgers vector b=1/3 a $\langle 11\bar 20\rangle $ as previously observed. Ultimately the development of these loops leads to dislocation-induced plasticity.     

Evidence for the depletion of ammonia in the Uranus atmosphere

The theoretical disk brightness temperature spectra for Uranus are computed and compared with the observed microwave spectrum. It is shown that the emission observed at short centimeter wavelengths originates deep below the region where ammonia would ordinarily begin to condense. We demonstrate that this result is inconsistent with a wide range of atmospheric models in which the partial pressure of NH₃ is given by the vapor-pressure equation in the upper atmosphere. It is estimated that the ammonia mixing ratio must be less than 10^?6 in the 150 to 200°K temperature range. This is two orders of magnitude less than the expected mixing ratio based on solar abundances. The evidence for this depletion and a possible explanation are discussed.     

Lake-Level Fluctuations and Small-Scale Vegetation Patterns During the Late Glacial in The Netherlands

Late glacial changes in the vegetation were studied in and around a former lake on the southeastern side of a coversand ridge near Milheeze (southern Netherlands). Analyses of microfossils and macroremains and AMS ¹⁴C dating were performed on four sediment cores along a transect from sand ridge to the lake centre. Small-scale vegetation patterns and lake-level fluctuations were reconstructed in detail based on the information provided by the transect. For the first time in The Netherlands, cores along a transect within one lake were used to reconstruct the amplitude of late glacial lake-level fluctuations. Near Milheeze, a small and shallow lake was formed during the Bølling. The large increase in the water level during the Bølling and early Allerød, and the transition to more eutrophic conditions at the start of the Allerød, were probably related to the disappearance of permafrost. During the Allerød, open birch and pine woodlands developed in the area. In the lake, organic deposits accumulated, and the lake size and depth fluctuated. At the start of the Younger Dryas, higher lake water levels were recorded and woodlands became more open as a result of both a drop in the temperature and an increase in the effective precipitation. During the late Younger Dryas the lake water level dropped as the climate became drier and temperatures slightly increased. Accumulation of organic deposits in the lake ceased at the end of the Younger Dryas, which was caused by a drop in the water level in combination with the hydroseral succession process within the lake itself. The climatic signal reflected in the late glacial flora and lake-level fluctuations agree well with other published data from The Netherlands.