First principles calculation of the opto-electronic properties of (110) growth axis SiGe superlattices

Using two versions of the first principles full potential linear muffin-tin orbitals method (FPLMTO) which enable an accurate treatment of the interstitial regions, the electronic and optical properties of (110) growth axis Si/SiGe superlattices are investigated. A comparative study with (001) growth axis superlattices is made. In particular, it is found that the bottom of the conduction band (CB) is closer to Γ$\Gamma$ in the (110) system but the optical activity is not enhanced. Furthermore, the absorption spectra of the superlattices are calculated and are found to be quite different from those of bulk Si and Ge but fairly close to their average.     

Well‐posedness and regularity results for a 2m‐th order parabolic equation in symmetric conical domains of ℝN+1

In this paper, we use the domain decomposition method to prove well‐posedness and smoothness results in anisotropic weighted Sobolev spaces for a multidimensional high‐order parabolic equation set in conical time‐dependent domains of . Copyright © 2017 John Wiley & Sons, Ltd.     

A stable second‐order mass‐weighted upwind scheme for unstructured meshes

In this paper, an original second‐order upwind scheme for convection terms is described and implemented in the context of a Control‐Volume Finite‐Element Method (CVFEM). The proposed scheme is a second‐order extension of the first‐order MAss‐Weighted upwind (MAW) scheme proposed by Saabas and Baliga (Numer. Heat Transfer 1994; 26B :381–407). The proposed second‐order scheme inherits the well‐known stability characteristics of the MAW scheme, but exhibits less artificial viscosity and ensures much higher accuracy. Consequently, and in contrast with nearly all second‐order upwind schemes available in the literature, the proposed second‐order MAW scheme does not need limiters. Some test cases including two pure convection problems, the driven cavity and steady and unsteady flows over a circular cylinder, have been undertaken successfully to validate the new scheme. The verification tests show that the proposed scheme exhibits a low level of artificial viscosity in the pure convection problems; exhibits second‐order accuracy for the driven cavity; gives accurate reattachment lengths for low‐Reynolds steady flow over a circular cylinder; and gives constant‐amplitude vortex shedding for the case of high‐Reynolds unsteady flow over a circular cylinder. Copyright © 2005 John Wiley & Sons, Ltd.     

High-field EPR Study of the Effect of Chloride on Mn2+ Ions in Frozen Aqueous Solutions

The effect of chloride concentration on Mn²⁺ (S = 5/2, I = 5/2) ions in frozen aqueous solutions is studied by high-field high-frequency electron paramagnetic resonance (HFEPR). The usually six sharp lines characteristic of Mn²⁺ ions, arising from the m _s  = ?1/2 → 1/2 transition, is modified by the addition of Cl^? anions and the six resonances become much broader and more complex. This new feature likely arises from the ligation of one Cl^? anion to a hydrated Mn²⁺ ion forming a [Mn(H₂O)₅Cl]^? complex. This complex increases linearly with Cl^? concentration with an association constant of K _{a, apparent} = 61 M^?1. The structure of the putative chloride complex was studied using density functional theory calculations and the expected zero-field interaction of such a manganese center was calculated using the superposition model. The predicted values were similar to those determined from the simulation of the spectrum of the m _s  = ?5/3 → ?3/2 transition of the chloride complex. This effect of Cl^? anions occurs at biologically relevant concentration and can be used to probe the Mn²⁺ ions in cellular and protein environments.     

Buckling of a stiff film bound to a compliant substrate—Part I:: Formulation, linear stability of cylindrical patterns, secondary bifurcations

The buckling of a thin elastic film bound to a compliant substrate is studied: we analyze the different patterns that arise as a function of the biaxial residual compressive stress in the film. We first clarify the boundary conditions to be used at the interface between film and substrate. We carry out the linear stability analysis of the classical pattern made of straight stripes, and point out secondary instabilities leading to the formation of undulating stripes, varicose, checkerboard or hexagonal patterns. Straight stripes are found to be stable in a narrow window of load parameters only. We present a weakly nonlinear post-buckling analysis of these patterns: for equi-biaxial residual compression, straight wrinkles are never stable and square checkerboard patterns are found to be optimal just above threshold; for anisotropic residual compression, straight wrinkles are present above a primary threshold and soon become unstable with respect to undulating stripes. These results account for many of the previously published experimental or numerical results on this geometry.     

Electronic properties of cubic ScGaAs and ScGaN ternaries and superlattices

The electronic properties of both Sc_xGa_1−xAs and Sc_xGa_1−xN ternary alloy and superlattice systems are investigated within the first-principles full-potential linear muffin-tin orbitals method (FPLMTO) in its atomic sphere approximation (ASA) using the technique of empty spheres, which allows an accurate treatment of the interstitial regions. The phase transition from the rocksalt (B1) to the zinc blende (B3) structure is investigated and the possibility of zinc blende/zinc blende GaN/Sc_xGa_1−xN and GaAs/Sc_xGa_1−xAs superlattices is expected. Wide and direct gaps are found to be possible in these systems, predicting them as good candidates for optoelectronic applications.     

Suction in Darcy and Stokes interfacial flows: Maximum growth rate versus minimum dissipation

Two-dimensional flows with suction or mass loss are investigated within Darcy’s or Stokes’ framework. Examples include a Hele-Shaw cell with a lifted plate or extraction of lipids from a lipid bilayer. An initially circular patch ret-racts due to the suction and might undergo an instability whereby it becomes undulating. The selection of the wavelength of undulations is investigated with the help of an extremum principle, the minimization of the generalized dissipation, from which derive the flow equations.     

Wrinkling of pressurized elastic shells

We study the formation of localized structures formed by the point loading of an internally pressurized elastic shell. While unpressurized shells (such as a ping-pong ball) buckle into polygonal structures, we show that pressurized shells are subject to a wrinkling instability. We study wrinkling in depth, presenting scaling laws for the critical indentation at which wrinkling occurs and the number of wrinkles formed in terms of the internal pressurization and material properties of the shell. These results are validated by numerical simulations. We show that the evolution of the wrinkle length with increasing indentation can be understood for highly pressurized shells from membrane theory. These results suggest that the position and number of wrinkles may be used in combination to give simple methods for the estimation of the mechanical properties of highly pressurized shells.     

Synthesis and characterization of a liquid crystal containing oxadiazole and its performance for the separation of isomers by gas chromatography

Liquid crystals are used as the stationary phase in gas chromatography to separate close-boiling isomers. In this paper, a new nematic liquid crystal containing oxadiazole was prepared by condensation of the amino group of 4-(5-(ethylthio)-1,3,4-oxadiazole-2-yl)aniline and the aldehyde group of p-methoxy-benzaldehyde. The compound was characterized by NMR, IR, X-ray diffraction, polarized light microscopy, and differential scanning calorimetry. The liquid crystal was used as the stationary phase in gas chromatography, and the nematic phase separated a variety of isomers, such as benzene derivatives, ionone, and citral.     

On the regularity of the heat equation solution in non-cylindrical domains: Two approaches

In this work, we investigate the behavior of the solution of the Cauchy-Dirichlet problem for a parabolic equation set in a three-dimensional domain with edges. We also give new regularity results for the weak solution of this equation in terms of the regularity of the initial data.