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We present the results of computer simulation studies of SrTiO,. After deriving a reliable potential model, we concentrate on the properties of defects and dopants. Our calculations are used to propose a defect model that is consistent with experimental observations. For vacancy disorder, the calculations show that SrTiO, (Schottky) and SrO (Schottky-like) disorder have very similar energy, with a small tendency for the development of Sr deficiency at higher temperatures. All mono-and divalent cations prefer to substitute at strontium sites. For trivalent cations, three types of mechanism (Sr and Ti substitution and selfcompensation) are proposed, whereas for tetravalent cations substitution on both A and B sites may occur, depending on the ionic radius.

Abstract. Calcite and aragonite have been modeled using rigid-ion, two-body Born-type potentials, supplemented by O-C-O angular terms inside the CO3 groups. A shell model has also been developed for calcite. Atomic charges, repulsive parameters and force constants have been optimized to reproduce the equilibrium crystal structures, the elastic constants and the Raman and infrared vibrational frequencies. The rigid-ion potential RIM (atomic charges: Zo = -0.995 e, Zc = 0.985 e, Zc, = 2.0 e) fitted to calcite properties is able to account for those of aragonite as well. Experimental unit-cell edges, elastic constants, internal and lattice frequencies are reproduced with average relative errors of 2.1, 5.5, 2.4, 15.1% for calcite and of 0.2, 19.4, 2.5, 11.8 % for aragonite, respectively. The RIM potential is suitable for thermodynamic and phase diagram simulations in the CaCO3 system, and is discussed and compared to other potentials.

Elemental sulfur (S 0 ) is associated with many geochemically diverse hot springs, yet little is known about the phylogeny, physiology, and ecology of the organisms involved in its cycling. Here we report the isolation, characterization, and ecology of two novel, S 0 -reducing Crenarchaea from an acid geothermal spring referred to as Dragon Spring. Isolate 18U65 grows optimally at 70 to 72°C and at pH 2.5 to 3.0, while isolate 18D70 grows optimally at 81°C and pH 3.0. Both isolates are chemoorganotrophs, dependent on complex peptidecontaining carbon sources, S 0 , and anaerobic conditions for respiration-dependent growth. Glycerol dialkyl glycerol tetraethers (GDGTs) containing four to six cyclopentyl rings were present in the lipid fraction of isolates 18U65 and 18D70. Physiological characterization suggests that the isolates are adapted to the physicochemical conditions of Dragon Spring and can utilize the natural organic matter in the spring as a carbon and energy source. Quantitative PCR analysis of 16S rRNA genes associated with the S 0 flocs recovered from several acid geothermal springs using isolate-specific primers indicates that these two populations together represent 17 to 37% of the floc-associated DNA. The physiological characteristics of isolates 18U65 and 18D70 are consistent with their potential widespread distribution and putative role in the cycling of sulfur in acid geothermal springs throughout the Yellowstone National Park geothermal complex. Based on phenotypic and genetic characterization, the designations Caldisphaera draconis sp. nov. and Acidilobus sulfurireducens sp. nov. are proposed for isolates 18U65 and 18D70, respectively.

We calculated water vapor conductance (a product of eggshell porosity) from the first definitively identified sauropod egg (Megaloolithus patagonicus) from the Auca Mahuevo locality in Argentina. We then compared the results with those from M. siruguei (an egg type long associated with sauropod dinosaurs) from the Pinyes locality in Spain. The 14-cm Auca Mahuevo egg has a thinner eggshell and 47 times fewer pores than the 22-cm M. siruguei specimen. The resulting water vapor conductance (G H2Q) of the titanosaur and M. siruguei eggs is 341 and 3979 mg H 2 0 day-1 Torr-1 , respectively; these values are two and ten times greater than in avian eggs of comparable size, but lower than in eggs of most modern reptiles. Clutches from Auca Mahuevo typically contain 20-40 eggs; in contrast, M. siruguei clutches from the Pinyes site average nine eggs. The G Hz0 of M. siruguei exceeds that of the Argentine egg by an order of magnitude, supporting previous inferences of egg burial. The G HlQ of the Argentine titanosaur egg closely approximates that of Troodon and some oviraptorid eggs, previously calculated as equal to or two times greater than, respectively, the G H2 o of avian eggs of similar size. Higher embryonic growth rates (relative to modern reptiles), especially in some dinosaurs with large clutch mass, may have required incubation in a more open environment, where water conservation represented a more critical factor than in a buried clutch. The lower G H2Q calculated for the two megaloolithid eggs is consistent with previous interpretations of nesting mode that are based on site taphonomy and nesting traces. This study indicates that at least some dinosaurs did not fully bury their eggs.

The (229)thorium isotope presents an extremely low-energy isomer state of the nucleus which is expected around 7.8 eV, in the vacuum ultraviolet (VUV) regime. This unique system may bridge between atomic and nuclear physics, enabling coherent manipulation and precision spectroscopy of nuclear quantum states using laser light. It has been proposed to implant (229)thorium into VUV transparent crystal matrices to facilitate laser spectroscopy and possibly realize a solid-state nuclear clock. In this work, we validate the feasibility of this approach by computer modelling of thorium doping into calcium fluoride single crystals. Using atomistic modelling and full electronic structure calculations, we find a persistent large band gap and no additional electronic levels emerging in the middle of the gap due to the presence of the dopant, which should allow direct optical interrogation of the nuclear transition.Based on the electronic structure, we estimate the thorium nuclear quantum levels within the solid-state environment. Precision laser spectroscopy of these levels will allow the study of a broad range of crystal field effects, transferring Mössbauer spectroscopy into the optical regime.

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