Monica Pozzo

Thermal and electrical conductivity of iron at Earth/'s core conditions

The Earth acts as a gigantic heat engine driven by the decay of radiogenic isotopes and slow cooling, which gives rise to plate tectonics, volcanoes and mountain building. Another key product is the geomagnetic field, generated in the liquid iron core by a dynamo running on heat released by cooling and freezing (as the solid inner core grows), and on chemical convection (due to light elements expelled from the liquid on freezing). The power supplied to the geodynamo, measured by the heat flux across the core–mantle boundary (CMB), places constraints on Earth’s evolution. Estimates of CMB heat flux depend on properties of iron mixtures under the extreme pressure and temperature conditions in the core, most critically on the thermal and electrical conductivities. These quantities remain poorly known because of inherent experimental and theoretical difficulties. Here we use density functional theory to compute these conductivities in liquid iron mixtures at core conditions from first principles—unlike previous estimates, which relied on extrapolations. The mixtures of iron, oxygen, sulphur and silicon are taken from earlier work and fit the seismologically determined core density and inner-core boundary density jump. We find both conductivities to be two to three times higher than estimates in current use. The changes are so large that core thermal histories and power requirements need to be reassessed. New estimates indicate that the adiabatic heat flux is 15 to 16 terawatts at the CMB, higher than present estimates of CMB heat flux based on mantle convection; the top of the core must be thermally stratified and any convection in the upper core must be driven by chemical convection against the adverse thermal buoyancy or lateral variations in CMB heat flow. Power for the geodynamo is greatly restricted, and future models of mantle evolution will need to incorporate a high CMB heat flux and explain the recent formation of the inner core.

A Spitzer Space Telescope study of SN 2003gd: Still no direct evidence that core-collapse supernovae are major dust factories

We present a new, detailed analysis of late-time mid-infrared observations of the Type II-P supernova (SN) 2003gd. At about 16 months after the explosion, the mid-IR flux is consistent with emission from 4 x 10^(-5) M☉ of newly condensed dust in the ejecta. At 22 months emission from pointlike sources close to the SN position was detected at 8 and 24 μm. By 42 months the 24 μm flux had faded. Considerations of luminosity and source size rule out the ejecta of SN 2003gd as the main origin of the emission at 22 months. A possible alternative explanation for the emission at this later epoch is an IR echo from preexisting circumstellar or interstellar dust. We conclude that, contrary to the claim of Sugerman and coworkers, the mid-IR emission from SN 2003gd does not support the presence of 0.02 M☉ of newly formed dust in the ejecta. There is, as yet, no direct evidence that core-collapse supernovae are major dust factories.

On the binarity of Herbig Ae/Be stars

We present high-resolution spectro-astrometry of a sample of 28 Herbig Ae/Be and three F-type pre-main-sequence stars. The spectro-astrometry, which is essentially the study of unresolved features in long-slit spectra, is shown from both empirical and simulated data to be capable of detecting binary companions that are fainter by up to 6 mag at separations larger than similar to 0.1 arcsec. The nine targets that were previously known to be binary are all detected. In addition, we report the discovery of six new binaries and present five further possible binaries. The resulting binary fraction is 68 +/- 11 per cent. This overall binary fraction is the largest reported for any observed sample of Herbig Ae/Be stars, presumably because of the exquisite sensitivity of spectro-astrometry for detecting binary systems. The data hint that the binary frequency of the Herbig Be stars is larger than that of the Herbig Ae stars. The Appendix presents model simulations to assess the capabilities of spectro-astrometry and reinforces the empirical findings. Most spectro-astrometric signatures in this sample of Herbig Ae/Be stars can be explained by the presence of a binary system. Two objects, HD 87643 and Z CMa, display evidence for asymmetric outflows. Finally, the position angles of the binary systems have been compared with available orientations of the circumprimary disc and these appear to be coplanar. The alignment between the circumprimary discs and the binary systems strongly suggests that the formation of binaries with intermediate-mass primaries is due to fragmentation as the alternative, stellar capture, does not naturally predict aligned discs. The alignment extends to the most massive B-type stars in our sample. This leads us to conclude that formation mechanisms that do result in massive stars, but predict random angles between the binaries and the circumprimary discs, such as stellar collisions, are also ruled out for the same reason.

Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations

The dissociation and formation of water on the Rh(111) and Ni(111) surfaces have been studied using density functional theory with generalized gradient approximation and ultrasoft pseudopotentials. Calculations have been performed on 2x2 surface unit cells, corresponding to coverages of 0.25 ML, with spot checks on 3x3 surface unit cells (0.11 ML). On both surfaces, the authors find that water adsorbs flat on top of a surface atom, with binding energies of 0.35 and 0.25 eV, respectively, on Rh(111) and Ni(111), and is free to rotate in the surface plane. Barriers of 0.92 and 0.89 eV have to be overcome to dissociate the molecule into OH and H on the Rh(111) and Ni(111) surfaces, respectively. Further barriers of 1.03 and 0.97 eV need to be overcome to dissociate OH into O and H. The barriers for the formation of the OH molecule from isolated adsorbed O and H are found to be 1.1 and 1.3 eV, and the barriers for the formation of the water molecule from isolated adsorbed OH and H are 0.82 and 1.05 eV on the two surfaces. These barriers are found to vary very little as coverage is changed from 0.25 to 0.11 ML. The authors have also studied the dissociation of OH in the presence of coadsorbed H or O. The presence of a coadsorbed H atom only weakly affects the energy barriers, but the effect of O is significant, changing the dissociation barrier from 1.03 to 1.37 and 1.15 eV at 0.25 or 0.11 ML coverage on the Rh(111) surface. Finally, the authors have studied the dissociation of water in the presence of one O atom on Rh(111), at 0.11 ML coverage, and the authors find a barrier of 0.56 eV to dissociate the molecule into OH+OH.

Signatures of delayed detonation, asymmetry, and electron capture in the mid-infrared spectra of supernovae 2003hv and 2005df

We present mid-infrared (5.2-15.2 μm) spectra of the Type Ia supernovae (SNe Ia) 2003hv and 2005df observed with the Spitzer Space Telescope. These are the first observed mid-infrared spectra of thermonuclear supernovae, and show strong emission from fine-structure lines of Ni, Co, S, and Ar. The detection of Ni emission in SN 2005df 135 days after the explosion provides direct observational evidence of high-density nuclear burning forming a significant amount of stable Ni in a SN Ia. The SN 2005df Ar lines also exhibit a two-pronged emission profile, implying that the Ar emission deviates significantly from spherical symmetry. The spectrum of SN 2003hv also shows signs of asymmetry, exhibiting blueshifted [Co III], which matches the blueshift of [Fe II ] lines in nearly coeval near-infrared spectra. Finally, local thermodynamic equilibrium abundance estimates for the yield of radioactive ^(56)Ni give M^(56)Ni ≈ 0.5 M⊙, for SN 2003hv, but only M^(56)Ni ≈ 0.13-0.22 M⊙ for the apparently subluminous SN 2005df, supporting the notion that the luminosity of SNe Ia is primarily a function of the radioactive ^(56)Ni yield. The observed emission-line profiles in the SN 2005df spectrum indicate a chemically stratified ejecta structure, which matches the predictions of delayed detonation (DD) models, but is entirely incompatible with current three-dimensional deflagration models. Furthermore, the degree that this layering persists to the innermost regions of the supernova is difficult to explain even in a DD scenario, where the innermost ejecta are still the product of deflagration burning. Thus, while these results are roughly consistent with a delayed detonation, it is clear that a key piece of physics is still missing from our understanding of the earliest phases of SN Ia explosions.

Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions

We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe0.82Si0.10O0.08 and Fe0.79Si0.08O0.13), representative of the composition of the Earth’s outer core at the relevant pressure-temperature conditions, obtained from density functional theory calculations with the Kubo-Greenwood formulation. We find thermal conductivities k = 100(160) W m −1 K −1 , and electrical conductivities σ = 1.1(1.3) × 10 6 � −1 m −1 at the top (bottom) of the outer core. These values are between two and three times higher than previous estimates, and have important implications for our understanding of the Earth’s thermal history and the functioning of the Earth’s magnetic field, including rapid cooling rate for the whole core or high level of radiogenic elements in the core. We also show results for a number of structural and dynamic properties of the mixtures, including the partial radial distribution functions, mean square displacements, viscosities, and speeds of sound.

Dust and the Type II-Plateau Supernova 2004et

We present mid-infrared (MIR) observations of the Type II-plateau supernova (SN) 2004et, obtained with the {\it Spitzer Space Telescope} between days 64 and 1406 past explosion. Late-time optical spectra are also presented. For the period 300-795 days past explosion, we argue that the spectral energy distribution of SN 2004et comprises (a) a hot component due to emission from optically thick gas, as well as free-bound radiation, (b) a warm component due to newly formed, radioactively heated dust in the ejecta, and (c) a cold component due to an IR echo from the interstellar-medium dust of the host galaxy, NGC 6946. There may also have been a small contribution to the IR SED due to free-free emission from ionised gas in the ejecta. We reveal the first-ever spectroscopic evidence for silicate dust formed in the ejecta of a supernova. This is supported by our detection of a large, but progressively declining, mass of SiO. However, we conclude that the mass of directly detected ejecta dust grew to no more than a few times 10^(-4)Msun. We also provide evidence that the ejecta dust formed in comoving clumps of fixed size. We argue that, after about two years past explosion, the appearance of wide, box-shaped optical line profiles was due to the impact of the ejecta on the progenitor circumstellar medium and that the subsequent formation of a cool, dense shell was responsible for a later rise in the MIR flux. This study demonstrates the rich, multi-faceted ways in which a typical core-collapse supernova and its progenitor can produce and/or interact with dust grains. The work presented here adds to the growing number of studies which do not support the contention that SNe are responsible for the large mass of observed dust in high-redshift galaxies.

Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH2), including the pressure-volume equation of state, the cohesive energy, and the enthalpy of formation from magnesium bulk and hydrogen gas. The calculations employ pseudopotentials and B-spline basis sets to expand the single particle orbitals used to construct the trial wave functions. Extensive tests on system size, time step, and other sources of errors, performed on periodically repeated systems of up to 1050 atoms, show that all these errors together can be reduced to below 10 meV/f.u.. We find excellent agreement with the experiments for the equilibrium volume of both the Mg and the MgH2 crystals. The cohesive energy of the Mg crystal is found to be 1.51 (1) eV and agrees perfectly with the experimental value of 1.51 eV. The enthalpy of formation of MgH2 from Mg bulk and H-2 gas is found to be 0.85 +/- 0.01 eV/f.u., or 82 +/- 1 kJ/mole, which is off the experimental one of 76.1 +/- 1 kJ/mole only by 6 kJ/mole. This shows that DMC can almost achieve chemical accuracy (1 kcal/mole) on this system. Density functional theory errors are shown to be much larger and depend strongly on the functional employed.

The stellar association around Gamma Velorum and its relationship with Vela OB2

We present the results of a photometric BVI survey of 0.9 deg 2 around the Wolf-Rayet binary γ 2 Vel and its early-type common proper motion companion γ 1 Vel (together referred to as the y Vel system). Several hundred pre-main-sequence (PMS) stars are identified and the youth of a subset of these is spectroscopically confirmed by the presence of lithium in their atmospheres, Ha emission and high levels of X-ray activity. We show that the PMS stars are kinematically coherent and spatially concentrated around y Vel. The PMS stars have similar proper motions to y Vel, to main-sequence (MS) stars around y Vel and to early-type stars of the wider Vela OB2 association of which γ 2 Vel is the brightest member. The ratio of MS stars to low-mass (0.1-0.6M ⊙ ) PMS stars is consistent with a Kroupa mass function. MS fitting to stars around y Vel gives an association distance modulus of 7.76 ± 0.07 mag, which is consistent with a similarly determined distance for Vela OB2 and also with interferometric distances to γ 2 Vel. High-mass stellar models indicate an age of 3-4Myr for γ 2 Vel, but the low-mass PMS stars have ages of ≃10 Myr according to low-mass evolutionary models and 5-10 Myr by empirically placing them in an age sequence with other clusters based on colour-magnitude diagrams and lithium depletion. We conclude that the low-mass PMS stars form a genuine association with y Vel, and this is a subcluster within the larger Vela OB2 association. We speculate that γ 2 Vel formed after the bulk of the low-mass stars, expelling gas, terminating star formation and unbinding the association. The velocity dispersion of the PMS stars is too low for this star-forming event to have produced all the stars in the extended Vela OB2 association. Instead, star formation must have been initiated at several sites within a molecular cloud either sequentially or simultaneously after some triggering event.

Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces

It is well-known, both theoretically and experimentally, that alloying MgH(2) with transition elements can significantly improve the thermodynamic and kinetic properties for H(2) desorption, as well as the H(2) intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when NiTi are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H(2) dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg.