Materials Literature
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Abstract Irradiation of PTFE by accelerated electrons in the presence of air gives rise to a carboxylated structures at doses above 50 kGy. The surface of the irradiated suspension polymerizate TF 1750 is more carboxylated than is the bulk. The influence of oxygen content and radicals is much higher than it is with th…
Nonlinear piezoelectricity has recently been detected in strained-layer superlattices where CdTe is pseudomorphically grown along (111) on different materials. We investigate this problem from first principles using density-functional theory. As a byproduct, we provide the ab initio calculation of several properties o…
Surface core-level-shift photoelectron diffraction has been used to determine the position of oxygen vacancies on rutile ${\mathrm{TiO}}_{2}$(100)1\ifmmode\times\else\texttimes\fi{}3. Ti 3p photoelectrons associated with Ti atoms adjacent to oxygen vacancies were used as the diffraction source. The angle-scanning mode…
The orientational decay of chemically and thermally stable high-temperature chromophores doped into thin films made from polyimides and a variety of other polymeric hosts has been investigated. The chromophores are aligned using electric field poling and second-harmonic generation (SHG) is used to probe the decay of t…
A quasi two-dimensional metal K 3 Cu 8 S 6 has two phase transitions at T 1 (153 K) and at T 2 (55 K), accompanied by an incommensurate (between T 1 and T 2 ) and a commensurate (below T 2 ) superstructures, respectively. On the other hand, the resistivity of Rb 3 Cu 8 S 6 , which is isostructural with K 3 Cu 8 S 6 ,…
The crystal structure of the title compound is built from four kinds of molecule: one 7,7,8,8-tetracyano-p-quinodimethane [TCNQ: 2,2'-(2,5-cyclohexadiene-1,4-diylidene)bispropanedinitrile]; two 2-[4-(cyanoformyl)phenyl]malononitrile ylides {Y - :2-[4-(cyanoformyl)phenyl]propanedinitrile ylide}; one extended 2,2',5,5'-…
The structure and properties of Co-N, Co-Fe-N, and Co-Zr-N films, prepared by rf reactive sputtering using nitrogen and argon gases, have been studied. The resistivity and coercivity of Co-N, Co-Fe-N, and Co-Zr-N films were determined as a function of nitrogen partial pressure. It was found that the properties of Co-N…
Auger electron spectroscopy has been used to measure the diffusion of oxygen away from the surface of single-crystal zirconium (0001). The experimental data have been modeled by an infinitely thin oxygen layer (ITOL) and thicker layers. The ITOL model best describes the diffusion behavior under the experimental condit…
The temperature dependence of the Al 2p line width and binding energy has been studied in the range from 80 K up to and beyond the Al bulk melting point (${\mathit{T}}_{\mathit{m}}$=933.5 K). By comparing the experimental data with results from calculations based on a nearest-neighbor force constant model, we find the…
The bond charge model (BCM), originally designed by Weber for the dynamics of tetrahedrally coordinated semiconductors, is shown to be applicable, with minor adjustments, to ${\mathit{sp}}^{2}$ configurations. Calculations for the bulk and surface dynamics of graphite, based on a comparatively small number of adjustab…
Abstract Diffusion coefficient and solubility of Irganox 1076 antioxidant in different ethylene polymers (LDPE, LDPE/LLDPE blend, and EVA) were studied between 45 and 80°C. For correct evaluation of the results, physical characteristics of the polymers and the additive were determined as a function of temperature. Goo…
Abstract The photooxidation of poly(vinyl chloride) involves complex reactions in which photooxidation and photodiscoloration by the formation of polyenes compete. These reactions are now fairly well understood, and on the basis of the mechanisms formerly reported, it appears possible to investigate the influence of i…
We have carried out stochastic dynamics and molecular dynamics simulations of n-tridecane (C13H28) as isolated chains, in bulk melts, and in confined melts between solid surfaces, employing both a united atom (UA) model and an explicit atom (EA) model, in order to compare chain conformations, packing, orientational co…
The possible technological importance of rare-earth-doped semiconductors has led to great interest in these materials. However, little at the atomic level is hitherto known about such defects in the host lattice. Using first-principles calculations, the nature of erbium point defects in crystalline silicon is investig…
The angular dependences of grazing-incidence x-ray scattering and Ge K\ensuremath{\alpha} fluorescence yield were measured for ${\mathrm{Si}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathrm{Ge}}_{\mathit{x}}$/Si and its inverted Si/${\mathrm{Si}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathrm{Ge}}_{\mathit{x}}$ heteros…
Explicit study of the hydrogen bond network in water offers a microscopic approach to understanding the anomalous properties of water, while an alternate, thermodynamic approach is offered by the reentrant limit of stability (spinodal) conjecture. To relate the two approaches, we develop a lattice model based on micro…
The AraC protein, which regulates the L-arabinose operons in Escherichia coli, was dissected into two domains that function in chimeric proteins. One provides a dimerization capability and binds the ligand arabinose, and the other provides a site-specific DNA-binding capability and activates transcription. In vivo and…
The frequency and temperature dependence of the real and imaginary parts of the ac conductivity of the tellurium cuprate glassy semiconductors are reported in the frequency range ${10}^{2}$--${10}^{5}$ Hz and in the temperature range 80--350 K. The experimental data have been analyzed with reference to various theoret…
In this paper, the differential effects brought about by the MgO, CaO, and SrO family of hosts on the topology of the energy surface corresponding to the ground state of the clusters (CuO6)10− and (AgO6)10− along the a1g and eg,θ vibrational modes, are studied by means of the ab initio embedding model potential method…
In this article we present a study of a new class of optical fibers based on lead germanate glass. The maximum vibrational frequency of this glass is intermediate between silica and zirconium barium lanthanum aluminum fluoride glass, causing a beneficial change in nonradiative decay and therefore quantum efficiency fo…