The phase diagram of ice: a quasi-harmonic study based on a flexible water model

The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in which the presence of symmetric O-H-O bonds prevents its modeling with this empirical interatomic potential. The simplicity of our approach allows us to study ice phases at state points of the T-P plane that have been omitted in previous simulations using free energy methods based on thermodynamic integration. The effect in the phase diagram of averaging the proton disorder that appears in several ice phases has been studied. It is found particularly relevant for ice III, at least for cell sizes typically used in phase coexistence simulations. New insight into the capability of the employed water model to describe the coexistence of ice phases is presented. We find that the H-ordered ices IX and XIV, as well as the H-disordered ice XII, are particularly stable for this water model. This fact disagrees with experimental data. The unexpected large stability of ice IX is a property related to the TIP4P-character of the water model. Only after omission of these three stable ice phases, the calculated phase diagram becomes in reasonable qualitative agreement to the experimental one in the T-P region corresponding to ice Ih, II, III, V, and VI. The calculation of the phase diagram in the quantum and classical limits shows that the most important quantum effect is the stabilization of ice II due to its lower zero-point energy when compared to that one of ices Ih, III, and V.Comment: 13 pages, 8 figures, 5 table

On the Survivability and Metamorphism of Tidally Disrupted Giant Planets: the Role of Dense Cores

A large population of planetary candidates in short-period orbits have been found through transit searches. Radial velocity surveys have also revealed several Jupiter-mass planets with highly eccentric orbits. Measurements of the Rossiter-McLaughlin effect indicate some misaligned planetary systems. This diversity could be induced by post-formation dynamical processes such as planet-planet scattering, the Kozai effect, or secular chaos which brings planets to the vicinity of their host stars. In this work, we propose a novel mechanism to form close-in super-Earths and Neptune-like planets through the tidal disruption of giant planets as a consequence of these dynamical processes. We model the core-envelope structure of giant planets with composite polytropes. Using three-dimensional hydrodynamical simulations of close encounters between planets and their host stars, we find that the presence of a core with a mass more than ten Earth masses can significantly increase the fraction of envelope which remains bound to it. After the encounter, planets with cores are more likely to be retained by their host stars in contrast with previous studies which suggested that coreless planets are often ejected. As a substantial fraction of their gaseous envelopes is preferentially lost while the dense incompressible cores retain most of their original mass, the resulting metallicity of the surviving planets is increased. Our results suggest that some gas giant planets can be effectively transformed into either super-Earths or Neptune-like planets after multiple close stellar passages. Finally, we analyze the orbits and structure of known planets and Kepler candidates and find that our model is capable producing some of the shortest-period objects.Comment: Accepted for publication in ApJ. 15 pages, 9 figures, 3 tables. Two movies at http://youtu.be/jHxPKAEgFic and http://youtu.be/QXqkS0vDi5

Universality Class of Ferromagnetic Transition in Three-Dimensional Double-Exchange System - O(N) Monte Carlo Study -

Curie temperature and exponents are studied for the three-dimensional double-exchange model. Applying the O(N) Monte Carlo algorithm, we perform systematic finite-size scaling analyses on the data up to $20^3$ sites. The obtained values of the critical exponents are consistent with those of the Heisenberg universality class, and clearly distinct from the mean-field values.Comment: 3 pages including 2 figure

XAFS Debye-Waller factors for deformed hemes and metal substituted hemes

We present an efficient and accurate method for calculating XAFS Debye-Waller factors for deformed active sites of hemoproteins and metal substituted hemes. Based on the Normal Coordinate Structural Decomposition scheme, the deformation of the porphyrin macrocycle is expressed as a linear combination of the normal modes of the planar species. In our approach, we identify the modes that contribute most to the deformation. Small metal-porphyrin structures which match the macrocycle structural deformation of the deformed hemoprotein site are used to calculate the Debye-Waller parameters at sample\u27s temperature. The Debye-Waller factors are directly obtained by calculating the normal mode spectrum of the corresponding metal-porphyrin structure using Density Functional Theory. Our method is tested on Ni-tetraadamantyl porphyrin and cytochrome c structures with more than 500 available scattering paths. © 2009 IOP Publishing Ltd

The State of the Circumstellar Medium Surrounding Gamma-Ray Burst Sources and its Effect on the Afterglow Appearance

We present a numerical investigation of the contribution of the presupernova ejecta of Wolf-Rayet stars to the environment surrounding gamma-ray bursts (GRBs), and describe how this external matter can affect the observable afterglow characteristics. An implicit hydrodynamic calculation for massive stellar evolution is used here to provide the inner boundary conditions for an explicit hydrodynamical code to model the circumstellar gas dynamics. The resulting properties of the circumstellar medium are then used to calculate the deceleration of a relativistic, gas-dynamic jet and the corresponding afterglow light curve produced as the shock wave propagates through the shocked-wind medium. We find that variations in the stellar wind drive instabilities that may produce radial filaments in the shocked-wind region. These comet-like tails of clumps could give rise to strong temporal variations in the early afterglow lightcurve. Afterglows may be expected to differ widely among themselves, depending on the angular anisotropy of the jet and the properties of the stellar progenitor; a wide diversity of behaviors may be the rule, rather than the exception.Comment: 17 pages, 7 figures, ApJ in pres

Magnetic and electron transport properties of the rare-earth cobaltates, La0.7-xLnxCa0.3CoO3 (Ln = Pr, Nd, Gd and Dy) : A case of phase separation

Magnetic and electrical properties of four series of rare earth cobaltates of the formula La0.7-xLnxCa0.3CoO3 with Ln = Pr, Nd, Gd and Dy have been investigated. Compositions close to x = 0.0 contain large ferromagnetic clusters or domains, and show Brillouin-like behaviour of the field-cooled DC magnetization data with fairly high ferromagnetic Tc values, besides low electrical resistivities with near-zero temperature coefficients. The zero-field-cooled data generally show a non-monotonic behaviour with a peak at a temperatures slightly lower than Tc. The near x = 0.0 compositions show a prominent peak corresponding to the Tc in the AC-susceptibility data. The ferromagnetic Tc varies linearly with x or the average radius of the A-site cations, (rA). With increase in x or decrease in (rA), the magnetization value at any given temperature decreases markedly and the AC-susceptibility measurements show a prominent transition arising from small magnetic clusters with some characteristics of a spin-glass. Electrical resistivity increases with increase in x, showed a significant increase around a critical value of x or (rA), at which composition the small clusters also begin to dominate. These properties can be understood in terms of a phase separation scenario wherein large magnetic clusters give way to smaller ones with increase in x, with both types of clusters being present in certain compositions. The changes in magnetic and electrical properties occur parallely since the large ferromagnetic clusters are hole-rich and the small clusters are hole-poor. Variable-range hopping seems to occur at low temperatures in these cobaltates.Comment: 23 pages including figure

Intrinsic susceptibility and bond defects in the novel 2D frustrated antiferromagnet Ba2_{2}Sn2_{2}ZnCr7p_{7p}Ga10−7p_{10-7p}O22_{22}

We present microscopic and macroscopic magnetic properties of the highly frustrated antiferromagnet Ba$_{2}$Sn$_{2}$ZnCr$_{7p}$Ga$_{10-7p}$O$_{22}$, respectively probed with NMR and SQUID experiments. The $T$-variation of the intrinsic susceptibility of the Cr$^{3+}$ frustrated kagom\'{e} bilayer, $\chi_{kag}$, displays a maximum around 45 K. The dilution of the magnetic lattice has been studied in detail for $0.29 \leq p \leq0.97$. Novel dilution independent defects, likely related with magnetic bond disorder, are evidenced and discussed. We compare our results to SrCr$_{9p}$Ga$_{12-9p}$O$_{19}$. Both bond defects and spin vacancies do not affect the average susceptibility of the kagom\'{e} bilayers.Comment: Published in Phys. Rev. Lett. 92, 217202 (2004). Only minor changes as compared to previous version. 4 pages, 4 figure