Analysis of anharmonic and thermoelastic properties of non-centrosymmetric crystals

In the present paper an analytical potential form is used for overlap repulsive energy, derived by Harrison from quantum mechanical considerations, along with the composite effect of three-body forces and intersublattice displacement. The short-range overlap parameters in Harrison's potential form have direct correlation with the valence state energies for outermost electrons. The potential model is applied to calculate the third and fourth order elastic constants, first and second pressure derivatives of second order elastic constants, Grüneisen parameter and its volume dependence, Anderson parameter, and thermal expansion coefficient for three non-centrosymmetric crystals, viz. CaF₂, SrF₂ and BaF₂. The calculated values of various physical quantities are found to be in good agreement with experimental data.The authors are grateful to Dr. Mansour Khalef, the Head of Physics Department, TNRC, Tajura (Tripoli) for the facilities and encouragements.     

Affine-scaling for linear programs with free variables

The affine-scaling modification of Karmarkar's algorithm is extended to solve problems with free variables. This extended primal algorithm is used to prove two important results. First the geometrically elegant feasibility algorithm proposed by Chandru and Kochar is the same algorithm as the one obtained by appending a single column of residuals to the constraint matrix. Second the dual algorithm as first described by Adler et al., is the same as the extended primal algorithm applied to the dual.     

Geometrical method for determining the surface damage threshold for femtosecond laser pulses

A new geometrical method to determine the surface damage threshold for ultrashort pulses is presented. It consists in the formation of a surface damage profile by a movement of the sample across the laser beam focus. A single measurement of the maximum transversal dimension of this damage profile, which depends solely on the laser beam power, is used to calculate the local damage threshold intensity. It is also theoretically shown that the damage in the transverse dimension can be controlled under the diffraction-limited spot.     

Germanium growth on Br-terminated Si(1 0 0)

The consequences of Ge deposition on Br-terminated Si(1 0 0) were studied with scanning tunneling microscopy at ambient temperature after annealing at 650 K. One monolayer of Br was sufficient to prevent the formation of Ge huts beyond the critical thickness of 3 ML. This is possible because Br acts as a surfactant whose presence lowered the diffusivity of Ge adatoms. Hindered mobility was manifest at low coverage through the formation of short Ge chains. Further deposition resulted in the extension and connection of the Ge chains and gave rise to the buildup of incomplete layers. The deposition of 7 ML of Ge resulted in a rough surface characterized by irregularly shaped clusters. A short 800 K anneal desorbed the Br and allowed Ge atoms to reorganize into the more energetically favorable “hut” structures produced by conventional Ge overlayer growth on Si(1 0 0).     

Dependence of the H2-H2 Interaction on the Monomer Bond Lengths: Steps Toward an Accurate ab initio Estimate

We compute the vibrational coupling between two H₂ molecules from ab initio quantum chemical calculations of the H₂-H₂ potential carried out at the full configuration interaction level of theory using the atom-centered aug-cc-pVTZ basis set for hydrogen. We compare the full configuration interaction results with those obtained using two variants of coupled cluster theory and find that a fully iterative treatment of connected triples may be required to estimate the H₂-H₂ vibrational coupling accurately using coupled cluster theory.     

Molecular mobility in hydrogels based on poly(acrylic acid) and macrodiisocyanates

Partially water-swellable polymer networks were synthesized on the basis of poly(acrylic acid) and various macrodiisocyanates. Hydrophilic and hydrophobic local regions were revealed in swollen networks (hydrogels) by means of the spin probe technique. The local mobility in hydrophobic regions depends on the macrodiisocyanate structure; however, it is substantially lower than that in hydrophilic regions for all gels. It was assumed that the presence of hydrophobic and hydrophilic regions and the difference in their local dynamics must have a substantial effect on the pharmacokinetics of release of drugs immobilized in these hydrogels.     

The AB2-XA1 electronic transition of NO2: A rovibronic survey covering 14 300-18 000 cm

More than 250 rotationally resolved vibrational bands of the A²B₂-X²A₁ electronic transition of ¹⁵NO₂ have been observed in the 14 300-18 000 cm⁻¹ range. The bands have been recorded in a recently constructed setup designed for high resolution spectroscopy of jet cooled molecules by combining time gated fluorescence spectroscopy and molecular beam techniques. The majority of the observed bands has been rotationally assigned and can be identified as transitions starting from the vibrational ground state or from vibrationally excited (hot band) states. An exceptionally strong band is located at 14 851 cm⁻¹ and studied in more detail as a typical benchmark transition to monitor ¹⁵NO₂ in atmospheric remote sensing experiments. Standard rotational fit routines provide band origins, rotational and spin rotation constants. A subset of 177 vibronic levels of ²B₂ vibronic symmetry has been analyzed in the energy range between 14 300 and 17 250 cm⁻¹, in terms of integrated density and using Next Neighbor Distribution. It is found that the overall statistical properties and polyad structure of ¹⁵NO₂ are comparable to those of ¹⁴NO₂ but that the internal structures of the polyads are completely different. This is a direct consequence of the X²A₁-A²B₂ vibronic mixing.     

Solid-phase epitaxy of CaSi2 on Si(1 1 1) and the Schottky-barrier height of CaSi2/Si(1 1 1)

Thin Ca films were evaporated on Si(1 1 1) under UHV conditions and subsequently annealed in the temperature range 200–650 °C. The interdiffusion of Ca and Si was examined by ex situ Auger depth profiling. In situ monitoring of the Si 2p core-level shift by X-ray photoemission spectroscopy (XPS) was employed to study the silicide formation process. The formation temperature of CaSi₂ films on Si(1 1 1) was found to be about 350 °C. Epitaxial growth takes place at T≥400 °C. The morphology of the films, measured by atomic force microscopy (AFM), was correlated with their crystallinity as analyzed by X-ray diffraction (XRD). According to measurements of temperature-dependent I–V characteristics and internal photoemission the Schottky-barrier height of CaSi₂ on Si(1 1 1) amounts to qΦ_Bn=0.25 eV on n-type and to qΦ_Bp=0.82 eV on p-type silicon.     

Application of rainbow schlieren deflectometry to measure temperature and oxygen concentration in a laminar gas-jet diffusion flame

The quantitative rainbow schlieren deflectometry (RSD) technique was applied to measure temperature and oxygen concentration in an axisymmetric hydrogen gas-jet diffusion flame burning in quiescent air at fuel jet exit Reynolds number of 70. Schlieren measurements were compared with conventional measurements using a thermocouple and a gas-sampling probe. Good agreement between the two measurement techniques was achieved on the fuel-lean side of the flame.     

Flow regime identification in a two-phase flow using wavelet transform

This study addresses the problem of the automatic flow regime identification in two-phase flows in pipes. A novel wavelet transform-based approach is proposed and validated using time series of differential pressure fluctuations. The experimental data on the differential pressure measured in a vertically installed Venturi meter for air-water flow were analyzed and found to be appropriate for flow regime identification. The wavelet spectrum of the measured signal is shown to characterize the flow patterns completely, and the vector of the wavelet variances is proposed as the characteristic vector for use in an on-line flow regime identification system.