Effects of boron doping on the fabrication of dense 6H-SiC ceramics by high-temperature physical vapor transport

In this paper, boron-doped dense 6H-SiC ceramics was fabricated by the high-temperature physical vapor transport (HTPVT) method. The effect of B doping on the crystal structure stability of 6H-SiC was investigated based on density functional theory (DFT). The results show that B doping can be realized even under thermodynamical equilibrium conditions. Nevertheless, it is found that the B doping effects on the (0001) of Si-plane and (000-1) of C-plane are significantly different. The doping experiments demonstrated that B can observably change the crystal growth morphology, leading to the formation of elongated 6H-SiC crystals.

Inelastic rate coefficients for collisions of C4H− with H2

Carbon-chain anions were recently detected in the interstellar medium. These very reactive species are used as tracers of the physical and chemical conditions in a variety of astrophysical environments. However, the Local Thermodynamical Equilibrium conditions are generally not fulfilled in these environments. Therefore, collisional as well as radiative rates are needed to accurately model the observed emission lines. We determine in this work the state-to-state rate coefficients of C4H− in collision with both ortho- and para-H2. A new ab initio 4D potential energy surface was computed using explicitly-correlated coupled cluster procedures. This surface was then employed to determine rotational excitation and de-excitation cross sections and rate coefficients for the first 21 rotational levels (up to rotational level j1 = 20) using the close-coupling method, while the coupled-state approximation was used to extend the calculations up to j1 = 30. State-to-state rate coefficients were obtained for the temperature range 2–100 K. The differences between the ortho- and para-H2 rate coefficients are found to be small.

Collisional (de-)excitation of protonated cyanoacetylene (HC3NH+) by helium at low and moderate temperatures

ABSTRACT Protonated cyanoacetylene, HC3NH+, is detected in astrophysical media, where it plays a key role as an intermediate in the chemistries of HCN/HNC and of cyanopolyynes. We first generated a potential energy surface (PES) describing the intermonomer interaction between HC3NH+ and He in Jacobi coordinates using the highly correlated CCSD(T)-F12/aug-cc-pVTZ ab initio methodology. Then, scattering calculations based on an exact close-coupling quantum-scattering technique were done to obtain pure rotational cross-sections for the rotational (de-)excitation of HC3NH+ after collision with He for total energies up to 2500 cm−1. These cross-sections are used to deduce the collision rates in the 5–350 K temperature range for the low-lying rotational levels of HC3NH+ (up to $j\,\, = \,\,15$). In addition, we generated an average PES for the HC3NH+–H2 system. The preliminary results show that the H2($j_{\mathrm{H_2}} = 0$) and He state-to-state de-excitation cross-sections have similar magnitudes, even though the H2 cross-sections are larger by a factor of 2–2.5. This work should help with the accurate derivation of protonated cyanoacetylene abundances in non-local thermodynamical equilibrium astrophysical media. These will put more constraints on the chemical pathways involving the formation and destruction of HC3NH+ while going back to the cyanopolyyne family and more generally those parts of nitrogen-containing molecular chemistry.

Migration of nanoparticles across a polymer-polymer interface: theory and simulation

We proposed recently a theoretical description for hydrodynamic flows in inhomogeneous liquids in the vicinity of solid interfaces, consistent with current theoretical descriptions of the thermodynamical equilibrium of liquids in...

Optically thin circumstellar medium in the β Lyr A system

The complex binary system β Lyr A has an extensive observational dataset: light curves (from far UV to far IR), interferometric squared visibility, closure phase, triple product measurements, spectral-energy distribution, high-resolution spectroscopy, differential visibility amplitude, and also a differential phase. In particular, we used spectra from the Ondřejov 2m telescope from 2013 to 2015 to measure the emission in Hα, He I, Si II, Ne I, or C II lines, and differential interferometry by CHARA/VEGA from the 2013 campaign to measure wavelength-dependent sizes across Hα and He I 6678. This allowed us to constrain not only optically thick objects (primary, secondary, accretion disc), but also optically thin objects (disc atmosphere, jets, shell). We extended our modelling tool, Pyshellspec (based on Shellspec; a 1D local thermodynamical equilibrium radiative transfer code), to include all new observables, to compute differential visibilities/phases, to perform a Doppler tomography, and to determine a joint χ2 metric. After an optimisation of 38 free parameters, we derived a robust model of the β Lyr A system. According to the model, the emission is formed in an extended atmosphere of the disc, two perpendicular jets expanding at ∼700 km s−1, and a symmetric shell with the radius ∼70 R⊙. The spectroscopy indicates a low abundance of carbon, 10−2 of the solar value. We also quantified systematic differences between datasets, and we discuss here alternative models with higher resolutions, additional asymmetries, or He-rich abundances.

The ALMA-PILS survey: first detection of the unsaturated 3-carbon molecules Propenal (C2H3CHO) and Propylene (C3H6) towards IRAS 16293–2422 B

Context. Complex organic molecules with three carbon atoms are found in the earliest stages of star formation. In particular, propenal (C2H3CHO) is a species of interest due to its implication in the formation of more complex species and even biotic molecules. Aims. This study aims to search for the presence of C2H3CHO and other three-carbon species such as propylene (C3H6) in the hot corino region of the low-mass protostellar binary IRAS 16293–2422 to understand their formation pathways. Methods. We use ALMA observations in Band 6 and 7 from various surveys to search for the presence of C3H6 and C2H3CHO towards the protostar IRAS 16293–2422 B (IRAS 16293B). The identification of the species and the estimates of the column densities and excitation temperatures are carried out by modeling the observed spectrum under the assumption of local thermodynamical equilibrium. Results. We report the detection of both C3H6 and C2H3CHO towards IRAS 16293B, however, no unblended lines were found towards the other component of the binary system, IRAS 16293A. We derive column density upper limits for C3H8, HCCCHO, n-C3H7OH, i-C3H7OH, C3O, and cis-HC(O)CHO towards IRAS 16293B. We then use a three-phase chemical model to simulate the formation of these species in a typical prestellar environment followed by its hydrodynamical collapse until the birth of the central protostar. Different formation paths, such as successive hydrogenation and radical-radical additions on grain surfaces, are tested and compared to the observational results in a number of different simulations, to assess which are the dominant formation mechanisms in the most embedded region of the protostar. Conclusions. The simulations reproduce the abundances within one order of magnitude from those observed towards IRAS 16293B, with the best agreement found for a rate of 10−12 cm3 s−1 for the gas-phase reaction C3 + O → C2 + CO. Successive hydrogenations of C3, HC(O)CHO, and CH3OCHO on grain surfaces are a major and crucial formation route of complex organics molecules, whereas both successive hydrogenation pathways and radical-radical addition reactions contribute to the formation of C2H5CHO.

Processing of Nanostructured Bulk Fe-Cr Alloys by Severe Plastic Deformation

The processing of binary alloys consisting of ferromagnetic Fe and antiferromagnetic Cr by severe plastic deformation (SPD) with different chemical compositions has been investigated. Although the phase diagram exhibits a large gap in the thermodynamical equilibrium at lower temperatures, it is shown that techniques based on SPD help to overcome common processing limits. Different processing routes including initial ball milling (BM) and arc melting (AM) and a concatenation with annealing treatments prior to high-pressure torsion (HPT) deformation are compared in this work. Investigation of the deformed microstructures by electron microscopy and synchrotron X-ray diffraction reveal homogeneous, nanocrystalline microstructures for HPT deformed AM alloys. HPT deformation of powder blends and BM powders leads to an exorbitant increase in hardness or an unusual fast formation of a σ-phase and therefore impede successful processing.

Master equation theory applied to the redistribution of polarized radiation in the weak radiation field limit

Context. This paper presents a numerical application of a self-consistent theory of partial redistribution in nonlocal thermodynamical equilibrium conditions, developed in previous papers of the series. Aims. The code was described in IV of this series. However, in that previous paper, the numerical results were unrealistic. The present paper presents an approximation able to restore the reliability of the outgoing polarization profiles. Methods. The convergence of the results is also proved. It is demonstrated that the step increment decreases like 1/Nα, with α > 1. Results. Thanks to these additions, the results series behaves like a Riemann series, which is absolutely convergent. However, convergence is not fully reached in line wings within the allocated computing time. Development of efficient acceleration methods would be desirable for future work. Conclusions. Agreement between the computed and observed linear polarization profiles remains qualitative only. The discrepancy is assigned to the plane parallel atmosphere model, which is insufficient to describe the chromosphere, where these lines are formed. As all the integrals are numerical in the code, it could probably be adapted to more realistic and higher dimensional model atmospheres. However, this is time consuming for lines with a hyperfine structure, as in the Na I D lines. The net linear polarization observed in Na I D1 with the Zürich Imaging Polarimeter ZIMPOL mounted on the McMath-Pierce telescope at Kitt Peak is not confirmed by the present calculations and could be an artefact of instrumental polarization. The presence of instrumental polarization could be confirmed by the higher linear polarization degree observed by this instrument in the Na I D2 line center with respect to the present calculation result where the magnetic field is not accounted for. At this precise point, the Hanle effect acts as a depolarizing effect in the second solar spectrum. The observed linear polarization excess is found to be of the same order of magnitude in both line centers, namely 0.1%, which is also comparable to the instrumental polarization compensation level of this experiment.

Efficient Markets and Contingent Claims Valuation: An Information Theoretic Approach

This research article shows how the pricing of derivative securities can be seen from the context of stochastic optimal control theory and information theory. The financial market is seen as an information processing system, which optimizes an information functional. An optimization problem is constructed, for which the linearized Hamilton–Jacobi–Bellman equation is the Black–Scholes pricing equation for financial derivatives. The model suggests that one can define a reasonable Hamiltonian for the financial market, which results in an optimal transport equation for the market drift. It is shown that in such a framework, which supports Black–Scholes pricing, the market drift obeys a backwards Burgers equation and that the market reaches a thermodynamical equilibrium, which minimizes the free energy and maximizes entropy.