Search results for " diffraction"
showing 10 items of 896 documents
High-pressure phase transitions and compressibility of wolframite-type tungstates
2010
This paper reports an investigation on the phase diagram and compressibility of wolframite-type tungstates by means of x-ray powder diffraction and absorption in a diamond-anvil cell and ab initio calculations. The diffraction experiments show that monoclinic wolframite-type MgWO4 suffers at least two phase transitions, the first one being to a triclinic polymorph with a structure similar to that of CuWO4 and FeMoO4-II. The onset of each transition is detected at 17.1 and 31 GPa. In ZnWO4 the onset of the monoclinic-triclinic transition has been also found at 15.1 GPa. These findings are supported by density-functional theory calculations, which predict the occurrence of additional transiti…
Snapshots of a solid-state transformation: Coexistence of three phases trapped in one crystal
2016
Crystal-to-crystal transformations have been crucial in the understanding of solid-state processes, since these may be studied in detail by means of single crystal X-ray diffraction (SCXRD) techniques. The description of the mechanisms and potential intermediates of those processes remains very challenging. In fact, solid-state transient states have rarely been observed, at least to a sufficient level of detail. We have investigated the process of guest extrusion from the non-porous molecular material [Fe(bpp)(HL)](ClO)·1.5CHO (bpp = 2,6-bis(pyrazol-3-yl)pyridine; HL = 2,6-bis(5-(2-methoxyphenyl)-pyrazol-3-yl)pyridine; CHO = acetone), which occurs through ordered diffusion of acetone in a c…
Ferroelasticity and glass-like behavior in alkali halide-alkali cyanide mixed crystals
1991
Abstract Single crystal neutron diffraction studies in (KBr)1-x(KCN)x are summarized. Mixed crystals with CN− concentrations x > 0.6 exhibit ferroelastic phase transitions from a high-temperature plastic phase into a low-temperature elastically ordered phase in which the CN− orientations show long range orientational order and the center of mass lattice exhibits shear distortions. For concentrations x ≤ 0.6 orientational disorder is frozen-in and transitions into an orientational glass state occur. Close to the critical concentration xc ∼ 0.6 the diffraction profiles at the transition temperatures are dominated by diffuse-scattering contributions. These results are compared to model calcula…
H-bonding schemes of di- and tri-p-benzamides assessed by a combination of electron diffraction, X-ray powder diffraction and solid-state NMR
2010
The crystal structures of di- and tri-p-benzamides are solved by a combination of single crystal, electron and powder X-ray diffraction. Different hydrogen-bonding schemes observed in the two structures are described and classified. The hydrogen-bonding networks are correlated to complementary data obtained from multinuclear solid-state NMR.
An investigation of the spot profiles in transmission electron diffraction from Langmuir-Blodgett films of aliphatic chain compounds
1990
The profiles of the transmission diffraction spots from a Langmuir-Blodgett film of aliphatic chain compound are derived from three plausible models of molecular organisation : a polycrystalline phase with long-range orientational order; a paracrystal possessing a density of point defects which do not interrupt the lattice rows ; and a Nelson and Halperin hexatic smectic phase in the «Debye-Huckel» limit of weakly-interacting dislocations. The three resulting predictions are distinctly different. Experimental results are presented for the room-temperature diffraction patterns from Langmuir-Blodgett films of a lipid, DMPE, and the cadmium soap of a fatty acid, 22-tricosenoic. Only the Nelson…
A new interpretation of the 22-tricosenoic acid Langmuir-Blodgett structures identified as triclinic by Rheeds
1990
Abstract One of the original structural studies on Langmuir-Blodgett (LB) multilayers of 22-tricosenoic acid using the technique of reflection high-energy electron diffraction was performed by Peterson and Russell (1984, Phil. Mag. A, 49, 463). In their paper, four distinct structural arrangements of the long-chain fatty acid were identified, where the arrangement adopted by a particular sample was found to depend on the substrate and deposition conditions. The identification of the C2 H4 subcells in each of these arrangements was made on the basis of a number of assumptions, some of which have subsequently been shown to be erroneous. In particular, the identification of a triclinic subcell…
Using Electron Diffraction to Solve the Crystal Structure of a Laked Azo Pigment
2009
The structure of the ζ phase of Pigment Red 53:2 was solved using electron diffraction data. The unit cell determination appeared to be more complicated due to twinning of the crystals. A series of...
Mechanism of pulsed electron irradiation of the PLZT X/65/35 ceramics
2005
The comprehensive study of high-current pulsed electron irradiation effect on the structure and lattice dynamics as well as Atomic Force (AFM) and Laser Confocal Scanning microscope (LSCM) surface imaginaries of PLZT 8/65/35 ceramics have been performed. X-ray powder diffraction studies show the transformation of the cubic perovskite Pm-3m (Z = 1) into orthorhombic Pmmm (Z = 1) structure for the sample irradiated by one pulse (dose 6 × 1014 electrons/cm2) and into cubic Pm-3m with increased lattice volume and more ordered structure at irradiating by 10 and 100 pulses (dose 6 × 1015 and 6 × 1016 el/cm2). A consequence, the changes of number, intensity and phonon modes position occur in Raman…
Application of clustering techniques to electron-diffraction data: determination of unit-cell parameters.
2012
A new approach to determining the unit-cell vectors from single-crystal diffraction data based on clustering analysis is proposed. The method uses the density-based clustering algorithm DBSCAN. Unit-cell determination through the clustering procedure is particularly useful for limited tilt sequences and noisy data, and therefore is optimal for single-crystal electron-diffraction automated diffraction tomography (ADT) data. The unit-cell determination of various materials from ADT data as well as single-crystal X-ray data is demonstrated.
Automated diffraction tomography combined with electron precession: a new tool forab initionanostructure analysis
2009
AbstractThree-dimensional electron diffraction data was collected with our recently developed module for automated diffraction tomography and used to solve inorganic as well as organic crystal structuresab initio. The diffraction data, which covers nearly the full relevant reciprocal space, was collected in the standard nano electron diffraction mode as well as in combination with the precession technique and was subsequently processed with a newly developed automated diffraction analysis and processing software package. Non-precessed data turned out to be sufficient forab initiostructure solution by direct methods for simple crystal structures only, while precessed data allowed structure s…