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.     

A polarimetric investigation of the eclipsing binary XY ursae majoris

On three nights in February 1976 we carried out polarimetric measurements, in V, of the short periodic eclipsing binary XY UMa, covering a complete cycle. The results are as follows:

1. Within all phase intervals the linear polarization does not exceed 0.1%.
2. In the phase range 0 ^p .95–1 ^p .35 the scatter of the Stokes parametersQ andU is about twice that within the phase interval 0 ^p .35–0 ^p .95.
3. A periodogram analysis of these data revealed a period of 21000 s, which is equal to half the orbital periodP _o=0^d.47899 within 1.5%.

From these we derive the conclusions that no circumstellar envelope can be made responsible for the observed long-term changes of the light curve and system brightness, supporting the earlier spectroscopic finding. The different scatter of the Stokes parameters at different phase intervals and theP _o/2 periodicity are in favor of the star spot model for XY UMa proposed by one of the authors (E. G.).     

Streams in the Harz National Parks (Germany) — a hydrochemical and hydrobiological evaluation

Between 1995 and 2001, 16 measuring points at small and medium sized brooks in the Harz National Parks were sampled. The samples have been evaluated by means of hydrochemistry and macroinvertebrate biology. Although nearly all streams are largely uncontaminated by oxygen-consuming substances, they are settled only by a small number of macroinvertebrate species. There is a clear correlation between this number and pH. The reduction in species number with decrease of pH is mainly caused by the absence of most Ephemeroptera, some Coleoptera and Trichoptera. Comparing biological evaluation of acidity with physico-chemical measurements, a unacceptable underestimation was found. The reason could be that different sensitivities to acidification between regional populations seem to exist.

Despite of the low species number, there is a very specific macroinvertebrate fauna that emphasizes the conservation value of the Harz National Parks.