Search results for "structural"
showing 10 items of 5047 documents
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…
Sixfold coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure.
2007
International audience; AlPO4 belongs to the berlinite quartz homeotype family, which has been the subject of intense high pressure research triggered by the supposed existence of reversible pressure induced amorphization. New x-ray diffraction experiments, complemented with ab initio calculations, demonstrate the existence of two high pressure crystalline polymorphs and show that AlPO4 share the same two stage densification mechanism as silica. In first place a compact hexagonal sublattice of oxygen atoms is formed. In a second step the cations redistribute in the interstices giving rise to a monoclinic distorted CaCl2 phase. The most outstanding feature of the new phase is that phosphorou…
NUMERICAL-EXPERIMENTAL METHOD FOR THE ANALYSIS OF RESIDUAL STRESSES IN COLD-EXPANDED HOLES
2012
Hole cold expansion is a technique widely used to improve the fatigue life of components with holes, e.g. bolted or riveted joints. As it has been demonstrated in literature by analytical, numerical and experimental analyses carried out by several authors, the compressive residual stresses introduced by the hole cold expansion have a beneficial influence on both the static and the fatigue strength of the treated component, because they reduce significantly the typical stress peaks around the hole due to stress concentration. In the literature, various analyses of the residual stresses introduced by the hole cold expansion have been performed by using several methods such as X-ray diffractio…
A study of KNbO3in the pressure range to 12 GPa using synchrotron radiation
1997
Abstract Orthorhombic KNbO3 has been studied by x-ray diffraction as a function of pressure. The lattice cell parameters, volume and stability range of this phase have been determined as a function of the applied pressure. No structural transformation has been observed up to 12 GPa. The resulting P-V data are fitted to a Murnaghan equation state of first-order.
XAFS analysis of the low symmetry octahedral molybdenum and tungsten oxides
1995
Abstract Comparative XAFS analysis of the main isostructural crystalline phases of W(Mo)O3 oxides and W(Mo)O3·nH2O hydrates has been done at the W L3 and Mo K edges. These compounds have (1) 3D perovskite-type (PT) structure (m-WO3); (2) 2D PT structure (WO3·H2O and MoO3·nH2O (n = 1,2)); (3) 2D hexagonal-type structure (WO3·1/3H2O) and (4) 2D double layered structure (α-MoO3). The detailed analysis of X-ray absorption fine structure (XAFS) in the low-symmetry structures shows that in order to simulate the experimental spectrum, it is sufficient to take into account single-scattering contributions in the range from 1.7 to ∼ 5.0 A and a number of multiple-scattering paths from nearly linear a…
Finite element analysis of laser shock peening of 2050-T8 aluminum alloy
2015
Laser shock processing is a recently developed surface treatment designed to improve the mechanical properties and fatigue performance of materials, by inducing a deep compressive residual stress field. The purpose of this work is to investigate the residual stress distribution induced by laser shock processing in a 2050-T8 aeronautical aluminium alloy with both X-ray diffraction measurements and 3D finite element simulation. The method of X-ray diffraction is extensively used to characterize the crystallographic texture and the residual stress crystalline materials at different scales (macroscopic, mesoscopic and microscopic).Shock loading and materials’ dynamic response are experimentally…
A step further in the comprehension of the magnetic coupling in gadolinium(III)-based carboxylate complexes
2013
Three new gadolinium(III) complexes of formula [Gd4(bta) 3(H2O)16]n·12nH2O (1), [Gd4(bta)3(H2O)12] n·18nH2O (2) and [Gd2(H 2bta)(bta)(H2O)2]n·4nH 2O (3) (H4bta = 1,2,4,5-benzenetetracarboxylic acid) have been synthesized and their structures determined by X-ray diffraction. 1 and 3 are three-dimensional compounds whereas 2 exhibits a two-dimensional structure. The ability of the bta4- to adopt different coordination modes accounts for these high dimensionalities although it precludes a rational structural design. The structures of 1-3 have in common the double oxo-carboxylate bridge between gadolinium(III) ions (μ-O: κ2O,O′) either as a discrete units (1 and 2) or as a chain (3) and one (3)…
X-ray study of the light-induced metastable state of a spin-crossover compound
2000
Iron(II) complexes exhibiting thermal spin crossover may be converted from the1A1low-spin (LS) state to the5T2high-spin (HS) state by irradiation with green light (light-induced excited spin-state trapping, LIESST). The lifetime of the metastable LIESST state may be sufficiently long for X-ray diffraction study. The lattice parameters of a single crystal of [Fe(ptz)6](BF4)2(ptz = propyltetrazole) were measured between 300 and 10 K, while the crystal changed from the HS to the LS state near 135 K. Using the green light (514 nm) of an argon-ion laser, the crystal was quantitatively converted to the metastable LIESST state at 10 K; its lattice parameters were measured up to 50 K, at which poin…
Crystal behavior of potassium bromate under compression.
2015
We report on high-pressure angle-dispersive X-ray diffraction data up to 15 GPa andab initiototal-energy calculations up to 242 GPa for KBrO3. No phase transition was found below 15 Pa in contrast to previously reported data. Its experimental bulk modulus in the quasi-hydrostatic regime isB0= 18.8 (9) GPa with a bulk modulus pressure derivativeB′0= 8.2 (4). However, according to ourab initiocalculations, KBrO3significantly reduces its rhombohedral distortionviasmall cooperative movements of the atoms and the structure progressively approaches the cubic symmetry, where the KBr subarray would adopt a topology similar to that of the corresponding B2-type bromide. This rearrangement of atoms is…
Phase transition in NaSn2(PO4)3 and thermal expansion of NaMIV2 (PO43; MIV = Ti, Sn, Zr
1991
Abstract NaSn2(PO4)3 presents a fast and reversible second order phase transition about 575°C. Both phases above and below the transition point are rhombohedral. The high temperature phase is isostructural with NaTi2(PO4)3 and NaZr2(PO4)3, NZP structure. The lattice thermal expansion of these three compounds has been determined from x-ray diffraction data at different temperatures ranging from room temperature up to 1000°C. Differences in behaviour are discussed in relation to the structure.