Search results for "Diffraction"
showing 10 items of 1584 documents
SPS-assisted preparation of the Magnéli phase WO2.90 for thermoelectric applications
2013
We describe the preparation and simultaneous consolidation of WO2.90 by spark plasma sintering (SPS). SPS allows for the direct manufacturing of large amounts of consolidated material. Synchrotron powder X-ray diffraction indicates that the material is single phase. Microstructure analysis indicates that the pellet is fully dense, allowing high-temperature thermoelectric properties to be reliably measured. The as-prepared samples of WO2.90 reach a ZT of 0.1 at 1100 K.
Structure of amorphousGe8Sb2Te11:GeTe-Sb2Te3alloys and optical storage
2009
The amorphous structure of ${\text{Ge}}_{8}{\text{Sb}}_{2}{\text{Te}}_{11}$, an alloy used in the Blu-ray Disc, the de facto successor to digital versatile disk (DVD) optical storage, has been characterized by large-scale (630 atoms, 0.4 ns) density-functional/molecular-dynamics simulations using the new PBEsol approximation for the exchange-correlation energy functional. The geometry and electronic structure agree well with available x-ray diffraction data and photoelectron measurements. The total coordination numbers are Ge: 4.0, Sb: 3.7, and Te: 2.9, and the Ge-Ge partial coordination number is 0.7. Most atoms (particularly Sb) prefer octahedral coordination but 42% of Ge atoms are ``tet…
Structural and vibrational study ofZn(IO3)2combining high-pressure experiments and density-functional theory
2021
We report a characterization of the high-pressure behavior of zinc iodate, $\mathrm{Zn}{(\mathrm{I}{\mathrm{O}}_{3})}_{2}$. By the combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we have found evidence of two subtle isosymmetric structural phase transitions. We present arguments relating these transitions to a nonlinear behavior of phonons and changes induced by pressure on the coordination sphere of the iodine atoms. This fact is explained as a consequence of the formation of metavalent bonding at high pressure which is favored by the lone-electron pairs of iodine. In addition, the pressure dependence of unit-cell parameters, volume, and bond distanc…
3D Electron Diffraction: The Nanocrystallography Revolution
2019
Crystallography of nanocrystalline materials has witnessed a true revolution in the past 10 years, thanks to the introduction of protocols for 3D acquisition and analysis of electron diffraction data. This method provides single-crystal data of structure solution and refinement quality, allowing the atomic structure determination of those materials that remained hitherto unknown because of their limited crystallinity. Several experimental protocols exist, which share the common idea of sampling a sequence of diffraction patterns while the crystal is tilted around a noncrystallographic axis, namely, the goniometer axis of the transmission electron microscope sample stage. This Outlook review…
The Effects of Thermo-Baric Synthesis on the Structure and Properties of the Ferroelectric Li0.125Na0.875NbO3Solid Solution
2014
ABSTRACTResults of X-ray diffraction, dielectric, and Raman studies of the ferroelectric Li0.125Na0.875NbO3 solid solution obtained under hot-pressing conditions (6 GPa, 1400 and 1800 K) are compared with those of the same compound synthesized by conventional ceramics technology. The thermo-barometric synthesis is found to improve the ordering of cations and to increase the value of dielectric permittivity and ion conductivity of the ceramics.
Electric and dielectric properties of nanostructured stoichiometric and excess-iron Ni–Zn ferrites
2013
In this paper, we report a study of the effect of excess iron on structural, microstructural, electric and dielectric properties of the nanostructured Ni–Zn ferrites Ni1−xZnxFe2+zO4−δ of different compositions with x = 0, 0.3, 0.5, 0.7, 1 and z = 0, 0.1. The structural and microstructural properties are estimated from x-ray diffraction and atomic force microscopy (AFM) data. The average grain size, evaluated from AFM topographical analysis, is found to be below 70 nm. The samples exhibit low values of dielectric constant and dielectric loss and a high resistivity. Contrary to earlier conclusions regarding microstructured Ni–Zn ferrites, in nanostructured Ni–Zn ferrites sintered at relativel…
Atomistic simulations of the FeK-edge EXAFS in FeF3using molecular dynamics and reverse Monte Carlo methods
2016
Atomistic simulations of the experimental Fe K-edge extended x-ray absorption fine structure (EXAFS) of rhombohedral (space group ) FeF3 at T = 300 K were performed using classical molecular dynamics and reverse Monte Carlo (RMC) methods. The use of two complementary theoretical approaches allowed us to account accurately for thermal disorder effects in EXAFS and to validate the developed force-field model, which was constructed as a sum of two-body Buckingham-type (Fe–F and F–F), three-body harmonic (Fe–F–Fe) and Coulomb potentials. We found that the shape of the Fe K-edge EXAFS spectrum of FeF3 is a more sensitive probe for the determination of potential parameters than the values of stru…
Crossing the boundary between face-centred cubic and hexagonal close packed: the structure of nanosized cobalt is unraveled by a model accounting for…
2014
The properties of nanostructured cobalt in the fields of magnetic, catalytic and biomaterials depend critically on Co close packing. This paper reports a structural analysis of nanosized cobalt based on the whole X-ray diffraction (XRD) pattern simulation allowed by the Debye equation. The underlying structural model involves statistical sequences of cobalt layers and produces simulated XRD powder patterns bearing the concurrent signatures of hexagonal and cubic close packing (h.c.p. and f.c.c.). Shape, size distribution and distance distribution between pairs of atoms are also modelled. The simulation algorithm allows straightforward fitting to experimental data and hence the quantitative …
Molecular coupling of light with plasmonic waveguides.
2007
We use molecules to couple light into and out of microscale plasmonic waveguides. Energy transfer, mediated by surface plasmons, from donor molecules to acceptor molecules over ten micrometer distances is demonstrated. Also surface plasmon coupled emission from the donor molecules is observed at similar distances away from the excitation spot. The lithographic fabrication method we use for positioning the dye molecules allows scaling to nanometer dimensions. The use of molecules as couplers between far-field and near-field light offers the advantages that no special excitation geometry is needed, any light source can be used to excite plasmons and the excitation can be localized below the d…
Experimental realization of a pillared metasurface for flexural wave focusing
2021
International audience; A metasurface is an array of subwavelength units with modulated wave responses that show great potential for the control of refractive/reflective properties in compact functional devices. In this work, we propose an elastic metasurface consisting of a line of pillars with gradient heights, erected on a homogeneous plate. The change in the resonant frequencies associated with the height gradient allows us to achieve transmitted phase response covering a range of 2π, while the amplitude response remains at a relatively high level. We employ the pillared units to design a focusing metasurface and compare the properties of the focal spots through simulation and experimen…