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International audienceA procedure to obtain single-electron wave functions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of the tight-binding Hamiltonian. Bloch functions obtained for zinc-blende semiconductors in the extended-basis spds∗ tight-binding model demonstrate very good agreement with first-principles wave functions. We apply this method to the calculation of the electron-hole exchange interaction, and obtain the dispersion of excitonic fine structure in bulk GaAs. Beyond semiconductor nanostructures, this work is a fundamental step toward modeling many-body effects from post-processing single-particle wave functions within the tight-binding theory

This paper compares the results yielded by two methods of small-angle X-ray scattering data analysis for semicrystalline polymer blends. The first method is based on the use of a theoretical modeling for isotropic samples and a subsequent curve fitting. The second one is a more familiar method, based on the calculation of the linear one-dimensional correlation function. The experimental material considered for this purpose deals with a series of semi-crystalline blends of poly(vinylidene fluoride) and poly(methyl methacrylate), with a PVDF content covering the range 50 wt%–100 wt%. The results obtained by both calculation methods are systematically confronted to the crystallinity degrees deduced from wide angle X-ray scattering patterns.

Abstract:In this article small-angle X-ray scattering (SAXS) is used to characterize the structural parameters of semi-crystalline blends of poly(vinylidene fluoride) (PVDF) and poly(methyl methacrylate). Different blend compositions from 100 to 50 wt.-% of PVDF were investigated. The samples were considered to be isotropic. As two-dimensional SAXS patterns with cylindrical symmetry were examined, a single direction in the SAXS pattern plane was chosen to collect and plot absolute intensities versus the scattering vector. Using the one-dimensional (linear) electron density correlation and interface distribution functions obtained, respectively, from the Fourier-transformed Lorentz-corrected experimental scattering intensity and from the interference function, structural parameters such as the minimal value and the most probable value of the long period, the average lamellar thickness, and the volume crystallinity were determined.

Various PVDF/PMMA (poly(vinylidene fluoride)/poly(methyl methacrylate)) blends were selected for mechanical testing in compression. At low PVDF content (less than 50/50 w/w), the blends remain amorphous and PVDF and PMMA are fully miscible. In PVDF‐richer blends, PVDF crystallizes in part, leading to a PMMA‐enriched homogeneous amorphous phase. In this study, the degree of crystallinity was set at equilibrium by appropriate annealing of the samples before testing. Mechanical analysis was focused on the low deformation range, and especially on the yield region. Depending on the test temperature and blend composition, three types of response were identified, depending on whether plastic deformation is influenced: 1) by the PMMA secondary relaxation motions, 2) by the PVDF/PMMA glass transition motions, or 3) by the crystallite‐constrained PVDF chains.