Spectroscopic diagnostic for the mineralogy of large dust grains

We examine the thermal infrared spectra of large dust grains of different chemical composition and mineralogy. Strong resonances in the optical properties result in detectable spectral structure even when the grain is much larger than the wavelength at which it radiates. We apply this to the thermal infrared spectra of compact amorphous and crystalline silicates. The weak resonances of amorphous silicates at 9.7 and 18 micron virtually disappear for grains larger than about 10 micron. In contrast, the strong resonances of crystalline silicates produce emission dips in the infrared spectra of large grains; these emission dips are shifted in wavelength compared to the emission peaks commonly seen in small crystalline silicate grains. We discuss the effect of a fluffy or compact grain structure on the infrared emission spectra of large grains, and apply our theory to the dust shell surrounding Vega.Comment: Submitted to A&A Letter

Ab initio phonon dispersion curves and interatomic force constants of barium titanate

The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer [Phys. Rev. Lett. 74, 4067 (1995)]. They reveal that correlated atomic displacements along chains are at the origin of the ferroelectric instability. A simplified model illustrates that spontaneous collective displacements will occur when a dozen of aligned atoms are coupled. The longitudinal interatomic force constant between nearest neighbour Ti and O atoms is relatively weak in comparison to that between Ti atoms in adjacent cells. The small coupling between Ti and O displacements seems however necessary to reproduce a ferroelectric instability.Comment: 12 pages, 4 figure

FU Orionis - The MIDI/VLTI Perspective

We present the first mid-infrared interferometric measurements of FU Orionis. We clearly resolve structures that are best explained with an optically thick accretion disk. A simple accretion disk model fits the observed SED and visibilities reasonably well and does not require the presence of any additional structure such as a dusty envelope. The inclination and also the position angle of the disk can be constrained from the multibaseline interferometric observations. Our disk model is in general agreement with most published near-infrared interferometric measurements. From the shape and strength of the 8-13 micrometer spectrum the dust composition of the accretion disk is derived for the first time. We conclude that most dust particles are amorphous and already much larger than those typically observed in the ISM. Although the high accretion rate of the system provides both, high temperatures out to large radii and an effective transport mechanism to distribute crystalline grains, we do not see any evidence for crystalline silicates neither in the total spectrum nor in the correlated flux spectra from the inner disk regions. Possible reasons for this non-detection are mentioned. All results are discussed in context with other high-spatial resolution observations of FU Ori and other FU Ori objects. We also address the question whether FU Ori is in a younger evolutionary stage than a classical TTauri star.Comment: 41 pages (aastex style), 11 figures, 8 tables, accepted by Ap

Dust crystallinity in protoplanetary disks: the effect of diffusion/viscosity ratio

The process of turbulent radial mixing in protoplanetary disks has strong relevance to the analysis of the spatial distribution of crystalline dust species in disks around young stars and to studies of the composition of meteorites and comets in our own solar system. A debate has gone on in the recent literature on the ratio of the effective viscosity coefficient $\nu$ (responsible for accretion) to the turbulent diffusion coefficient $D$ (responsible for mixing). Numerical magneto-hydrodynamic simulations have yielded values between $\nu/D\simeq 10$ (Carballido, Stone & Pringle, 2005) and $\nu/D\simeq 0.85$ (Johansen & Klahr, 2005}). Here we present two analytic arguments for the ratio $\nu/D=1/3$ which are based on elegant, though strongly simplified assumptions. We argue that whichever of these numbers comes closest to reality may be determined {\em observationally} by using spatially resolved mid-infrared measurements of protoplanetary disks around Herbig stars. If meridional flows are present in the disk, then we expect less abundance of crystalline dust in the surface layers, a prediction which can likewise be observationally tested with mid-infrared interferometers.Comment: 9 pages, 5 figures, accepted for publication in A&

Determining the forsterite abundance of the dust around Asymptotic Giant Branch stars

Aims. We present a diagnostic tool to determine the abundance of the crystalline silicate forsterite in AGB stars surrounded by a thick shell of silicate dust. Using six infrared spectra of high mass-loss oxygen rich AGB stars we obtain the forsterite abundance of their dust shells. Methods. We use a monte carlo radiative transfer code to calculate infrared spectra of dust enshrouded AGB stars. We vary the dust composition, mass-loss rate and outer radius. We focus on the strength of the 11.3 and the 33.6 \mu m forsterite bands, that probe the most recent (11.3 \mu m) and older (33.6 \mu m) mass-loss history of the star. Simple diagnostic diagrams are derived, allowing direct comparison to observed band strengths. Results. Our analysis shows that the 11.3 \mu m forsterite band is a robust indicator for the forsterite abundance of the current mass-loss period for AGB stars with an optically thick dust shell. The 33.6 \mu m band of forsterite is sensitive to changes in the density and the geometry of the emitting dust shell, and so a less robust indicator. Applying our method to six high mass-loss rate AGB stars shows that AGB stars can have forsterite abundances of 12% by mass and higher, which is more than the previously found maximum abundance of 5%.Comment: Accepted for publication in A&

The shape and composition of interstellar silicate grains

We investigate the composition and shape distribution of silicate dust grains in the interstellar medium. The effect of the amount of magnesium in the silicate lattice is studied. We fit the spectral shape of the interstellar 10 mu extinction feature as observed towards the galactic center. We use very irregularly shaped coated and non-coated porous Gaussian Random Field particles as well as a statistical approach to model shape effects. For the dust materials we use amorphous and crystalline silicates with various composition and SiC. The results of our analysis of the 10 mu feature are used to compute the shape of the 20 mu silicate feature and to compare this with observations. By using realistic particle shapes we are, for the first time, able to derive the magnesium fraction in interstellar silicates. We find that the interstellar silicates are highly magnesium rich (Mg/(Fe+Mg)>0.9) and that the stoichiometry lies between pyroxene and olivine type silicates. This composition is not consistent with that of the glassy material found in GEMS in interplanetary dust particles indicating that these are, in general, not unprocessed remnants from the interstellar medium. Also, we find a significant fraction of SiC (~3%). We discuss the implications of our results for the formation and evolutionary history of cometary and circumstellar dust. We argue that the fact that crystalline silicates in cometary and circumstellar grains are almost purely magnesium silicates is a natural consequence of our findings that the amorphous silicates from which they were formed were already magnesium rich.Comment: Accepted for publication in A&

Resolving the compact dusty discs around binary post-AGB stars using N-band interferometry

We present the first mid-IR long baseline interferometric observations of the circumstellar matter around binary post-AGB stars. Two objects, SX Cen and HD 52961, were observed using the VLTI/MIDI instrument during Science Demonstration Time. Both objects are known binaries for which a stable circumbinary disc is proposed to explain the SED characteristics. This is corroborated by our N-band spectrum showing a crystallinity fraction of more than 50 % for both objects, pointing to a stable environment where dust processing can occur. Surprisingly, the dust surrounding SX Cen is not resolved in the interferometric observations providing an upper limit of 11 mas (or 18 AU at the distance of this object) on the diameter of the dust emission. This confirms the very compact nature of its circumstellar environment. The dust emission around HD 52961 originates from a very small but resolved region, estimated to be ~ 35 mas at 8 micron and ~ 55 mas at 13 micron. These results confirm the disc interpretation of the SED of both stars. In HD 52961, the dust is not homogeneous in its chemical composition: the crystallinity is clearly concentrated in the hotter inner region. Whether this is a result of the formation process of the disc, or due to annealing during the long storage time in the disc is not clear.Comment: 12 pages, 10 figures, accepted for publication in A &

Spatially resolved mid-infrared observations of the triple system T Tauri

To enhance our knowledge of the characteristics and distribution of the circumstellar dust associated with the individual components of the young hierarchical triple system T Tau, observations in the N-band with MIDI at the VLTI were performed. Our study is based on both the interferometric and the spectrophotometric measurements and is supplemented by new visual and infrared photometry. Also, the phases were investigated to determine the dominating mid-infrared source in the close southern binary. The data were fit with the help of a sophisticated physical disc model. This model utilises the radiative transfer code MC3D that is based on the Monte-Carlo method. Extended mid-infrared emission is found around all three components of the system. Simultaneous fits to the photometric and interferometric data confirm the picture of an almost face-on circumstellar disc around T Tau N. Towards this star, the silicate band is seen in emission. This emission feature is used to model the dust content of the circumstellar disc. Clear signs of dust processing are found. Towards T Tau S, the silicate band is seen in absorption. This absorption is strongly pronounced towards the infrared companion T Tau Sa as can be seen from the first individual N-band spectra for the two southern components. Our fits support the previous suggestion that an almost edge-on disc is present around T Tau Sa. This disc is thus misaligned with respect to the circumstellar disc around T Tau N. The interferometric data indicate that the disc around T Tau Sa is oriented in the north-south direction, which favours this source as launching site for the east-western jet. We further determine from the interferometric data the relative positions of the components of the southern binary.Comment: 24 pages, 19 figures, accepted for publication in A&

Applications of the generalized gradient approximation to ferroelectric perovskites

The Perdew-Burke-Ernzerhof generalized gradient approximation to the density functional theory is tested with respect to sensitivity to the choice of the value of the parameter $\kappa$, which is associated to the degree of localization of the exchange-correlation hole. A study of structural and dynamical properties of four selected ferroelectric perovskites is presented. The originally proposed value of $\kappa$=0.804 %(best suited for atoms and molecules) works well for some solids, whereas for the ABO$_3$ perovskites it must be decreased in order to predict equilibrium lattice parameters in good agreement with experiments. The effects on the structural instabilities and zone center phonon modes are examined. The need of varying $\kappa$ from one system to another reflects the fact that the localization of the exchange-correlation hole is system dependent, and the sensitivity of the structural properties to its actual value illustrates the necessity of finding a universal function for $\kappa$.Comment: 15 pages, 2 figures, PRB in pres

SPITZER survey of dust grain processing in stable discs around binary post-AGB stars

Aims: We investigate the mineralogy and dust processing in the circumbinary discs of binary post-AGB stars using high-resolution TIMMI2 and SPITZER infrared spectra. Methods: We perform a full spectral fitting to the infrared spectra using the most recent opacities of amorphous and crystalline dust species. This allows for the identification of the carriers of the different emission bands. Our fits also constrain the physical properties of different dust species and grain sizes responsible for the observed emission features. Results: In all stars the dust is oxygen-rich: amorphous and crystalline silicate dust species prevail and no features of a carbon-rich component can be found, the exception being EPLyr, where a mixed chemistry of both oxygen- and carbon-rich species is found. Our full spectral fitting indicates a high degree of dust grain processing. The mineralogy of our sample stars shows that the dust is constituted of irregularly shaped and relatively large grains, with typical grain sizes larger than 2 micron. The spectra of nearly all stars show a high degree of crystallinity, where magnesium-rich end members of olivine and pyroxene silicates dominate. Other dust features of e.g. silica or alumina are not present at detectable levels. Temperature estimates from our fitting routine show that a significant fraction of grains must be cool, significantly cooler than the glass temperature. This shows that radial mixing is very efficient is these discs and/or indicates different thermal conditions at grain formation. Our results show that strong grain processing is not limited to young stellar objects and that the physical processes occurring in the discs are very similar to those in protoplanetary discs.Comment: 22pages, 50 figures (in appendix), accepted for A&