Search results for "Diffraction"
showing 10 items of 1584 documents
Maximum entropy method : an unconventional approach to explore observables related to the electron density in phengites
2009
The maximum entropy method (MEM) is used here to get an insight into the electron density [rho(r)] of phengites 2M (1) and 3T, paying special attention to the M1-formally empty site and charge distribution. Room temperature single crystal X-ray diffraction data have been used as experimental input for MEM. The results obtained by MEM have been compared with those from conventional structure refinement which, in turn, has provided the prior-electron density to start the entropy maximization process. MEM reveals a comparatively non-committal approach, able to produce information related to the M1-site fractional occupancy, and yields results consistent with those from the difference Fourier s…
Electric properties of KTiOPO4and NaTiOPO4from temperature-dependent X-ray diffraction
1999
Single crystals of KTiOPO4(KTP) and NaTiOPO4(NaTP) show pronounced pyroelectric behaviour. In order to determine the origin of this property on an atomic scale, X-ray diffraction measurements have been carried out at several temperatures between 100 and 600 K. Modelling of the electron density and the evolution of the structure as a function of temperature has enabled the determination of values for the spontaneous polarization of the compounds and the pyroelectric coefficient of KTP, principally due to the alkaline-ion displacements with a value of 2.0 nC cm−2 K−1. Structure modifications, compared with NaTiOPO4, and the calculation of the electrostatic potential explain the anisotropic be…
Synchrotron X-ray Diffraction and Reflection Studies of a Polymacromonomer Monolayer at the Air−Water Interface: Transition from Aligned Single Mole…
2004
Monolayers of polymacromonomers with poly(vinyl)pyridine side chains of different lengths, polyPVP20.8 and polyPVP46.7, are studied at the air/water interface. Combination of reflection data and diffraction peaks allows the establishment of a structural model. In the expanded phase at pressures below approximately 15 mN/m, the side chains are adsorbed to the air/water interface, causing polymer backbone stretching and alignment of the single molecules. The in-plane peaks are due to the lateral electron density variation above and below the adsorption layer. The diameter of the flattened cylindrical molecules corresponds to twice the contour length of the side chains (25 and 12.5 nm, respect…
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures
2007
International audience; With an increasing number of biomacromolecular crystal structures being measured to ultra-high resolution, it has become possible to extend to large systems experimental charge-density methods that are usually applied to small molecules. A library has been built of average multipole populations describing the electron density of chemical groups in all 20 amino acids found in proteins. The library uses the Hansen & Coppens multipolar pseudo-atom model to derive molecular electron density and electrostatic potential distributions. The library values are obtained from several small peptide or amino acid crystal structures refined against ultra-high-resolution X-ray diff…
About the reliability of the Maximum Entropy Method in reconstructing electron density: the case of MgO
2006
Abstract The reliability of the Maximum Entropy Method (MEM) to reconstruct finite temperature electron density (ED) is here discussed, investigating the case of periclase (MgO). A theoretical electron density has been generated by quantum mechanic calculations and folded with a function simulating atomic thermal motion, in order to produce a reference errorless ED [ρ(r)REF]. The Fourier coefficients of ρ(r)REF have been calculated, and used as “observed” diffraction intensities to reconstruct via MEM the original ED. The electron density attained by MEM [ρ(r)MEM] and ρ(r)REF have been compared with each other (pixel-by-pixel and critical points) to assess the ability of MEM to retrieve EDs…
Structural, vibrational and electrical study of compressed BiTeBr
2016
Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6–7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobilit…
Structural and electrical study of the topological insulator SnBi2Te4 at high pressures
2016
We report high-pressure X-ray diffraction and electrical measurements of the topological insulator SnBi2Te4 at room temperature. The pressure dependence of the structural properties of the most stable phase of SnBi2Te4 at ambient conditions (trigonal phase) have been experimentally determined and compared with results of our ab initio calculations. Furthermore, a comparison of SnBi2Te4 with the parent compound Bi2Te3 shows that the central TeSnTe trilayer, which substitutes the Te layer at the center of the TeBiTeBiTe layers of Bi2Te3, plays a minor role in the compression of SnBi2Te4. Similar to Bi2Te3, our resistance measurements and electronic band structure simulations in SnBi2Te4 at hi…
Aperiodic Diffract: Study of diffraction gratings
2014
In this work we introduce a virtual laboratory, APERIODIC DIFFRACT, developed in Matlab GUI (Graphical User Interface) as an informatics tool for teaching the diffractive properties of aperiodic gratings. This GUI allows the student to generate aperiodic sequences by iterating and lets to study the spectra for different iterating orders.<br /><br />
Laser-Generated Acoustic Signal Interaction with Surface Flaws on Rail Wheels
2005
Long- and short-range acoustic-signal interaction with surface-breaking cracks and geometric boundaries of the rail-wheel tread area are presented in this article. Ultrasonic signals are generated using a laser-line source of varying length and distance from a crack and are detected with a 1-MHz contact transducer to map the sound field behind the crack in the near, intermediate, and far fields of the insonified region. The factors that affect the behavior of a laser-generated surface acoustic wave propagating along the tread area of a rail wheel are discussed. A signal normalization method is proposed to help in sensing the presence of a crack from the transmitted signal unaffected by the …
Coherent Microscopy for 3-D Movement Monitoring and Super-Resolved Imaging
2010
In this chapter we present three types of microscopy-related configurations while the first one is used for 3-D movement monitoring of the inspected samples, the second one is used for super-resolved 3-D imaging, and the last one presents an overview digital holographic microscopy applications. The first configuration is based on temporal tracking of secondary reflected speckles when imaged by properly defocused optics. We validate the proposed scheme by using it to monitor 3-D spontaneous contraction of rat’s cardiac muscle cells while allowing nanometric tracking accuracy without interferometric recording. The second configuration includes projection of temporally varying speckle patterns…