RESUMEN

This report details correlated electrical, mechanical and magnetic behaviour in BiFeO(3) ceramics doped with 10% Ln (Ln = Sm, Nd) ions on the Bi, or perovskite A, site and synthesized by a sol-gel method. The ceramics exhibit bulk piezoelectric and ferroelectric properties and clear ferroelectric domain patterns through piezoresponse force microscopy. Resonant ultrasound spectroscopy, dielectric spectroscopy and magnetometry studies show correlated magnetoelectromechanical behaviour and the existence of weak ferromagnetism for both compositions. An anomaly with simultaneous mechanical and magnetic signatures is discovered in both materials near room temperature, while previously reported transitions and anomalies are found to exhibit electro- and/or magnetomechanical coupling. Magnetism is significantly enhanced in the Sm doped sample, which is a promising multiferroic material.

RESUMEN

Single crystals of Ca(4)Fe(2)Mn(0.5)Ti(0.5)O(9) have been synthesized using a flux method. The structural characterization using single-crystal X-ray diffraction revealed the space group Amma and unit-cell dimensions of a = 5.3510 (6), b = 26.669 (3), c = 5.4914 (6) Å. The structure is isotypic with Sr(3)NdFe(3)O(9) [Barrier et al. (2005). Chem. Mater. 17, 6619-6623] and exhibits separated brownmillerite-type layers. One-dimensional diffuse scattering shows that the unit cell is doubled along c by alternating the intra-layer order of tetrahedral chains, causing stacking faults along the b direction. A computer simulation was performed, proving that the observed intensity variations along the diffuse scattering rods originates from two different local structures depending on the configuration of the tetrahedral chains. Selected-area electron diffraction experiments exhibit well ordered regions characterized by satellite reflections corresponding to two different superstructures. Both superstructures can be described using the superspace group A2(1)/m(0ßγ)0s, with γ = 0.5 and ß ≃ 0.27 or ß = 0.

RESUMEN

The family of two-dimensional magnetic materials M(II)PS(3) where M = Mn, Fe, Ni, Mg, Zn, etc shows a wide range of fascinating magnetic behaviour. It also shows potentially useful chemical properties including intercalation of nonlinear optical molecules and lithium ions. These properties are due to a crystal structure in which the ab planes are well-ordered in the plane but poorly correlated along c. Here, the short-range ordering is modelled in NiPS(3) and Ni(1 - x)Mg(x)PS(3) (x = 0.3). X-ray diffuse scattering from NiPS(3) shows pronounced streaking along c, indicative of stacking faulting in these layered compounds. Electron diffraction from Ni(1 - x)Mg(x)PS(3) (x = 0.3) shows substantial diffuse scattering due to short-range order within the ab plane, and this can be modelled by allowing the metal species to cluster. The possibility of clustering has implications for interpretation of the magnetic behaviour of the family, including the glassiness observed in Fe(1 - x)Mn(x)PS(3).

RESUMEN

Structured diffuse-scattering intensities, whether of compositional or of pure displacive origin, static or dynamic, contain important information about the symmetry of the individual compositional and/or displacive modes responsible for the observed intensities. However, the interpretation of the experimental data is very often impeded by the lack of a symmetry-based approach to the analysis of the structured diffuse-scattering distributions. Recently, we have demonstrated the existence of systematic phonon selection rules for diffuse scattering that depend on the symmetries of the mode and the scattering vector, and not on the specific structure. Here, we show that such symmetry analysis can be successfully extended and also applied to structure-dependent diffuse scattering associated with 'disordered' materials: the combination of theoretically determined, diffuse-scattering extinction conditions with the concept of non-characteristic orbits proves to be very useful in the interpretation of the observed diffuse-scattering extinctions. The utility of this approach is illustrated by the analysis of diffuse-scattering data from ThAsSe, FeOF and FeF(2). The essential part of the associated calculations are performed by the computer programs NEUTRON (systematic phonon extinction rules in inelastic scattering) and NONCHAR (non-characteristic orbits of space groups) that are available on the Bilbao crystallographic server (http://www.cryst.ehu.es).

RESUMEN

The crystal and magnetic structures of LaCa(2)Fe(3)O(8) and NdCa(2)Fe(3)O(8) have been established using a combination of x-ray, neutron and electron diffraction. It was already considered likely that LaCa(2)Fe(3)O(8) and NdCa(2)Fe(3)O(8) were made up of stacked perovskite-like layers of FeO(6) octahedra, with every third layer being replaced by a layer of tetrahedrally coordinated Fe, rather like a variation on the Brownmillerite (Ca(2)Fe(2)O(5)) structure type. We have gone further and determined a likely space group for this Grenier phase and determined the magnetic structure of the compounds at room temperature. The space group is found to be P 2(1)ma (b axis as the long axis), and the crystal structure has been refined, subject to the stacking faulting along the long axis that is apparent in electron diffraction patterns. The magnetic structure of LaCa(2)Fe(3)O(8) is shown to consist of antiferromagnetically ordered Fe(3+) ions on a collinear G-type antiferromagnetic structure, with the magnetic moments most likely (anti)parallel with the c axis, and of magnitude 3.4 ± 0.2µ(B) (3.6 ± 0.2µ(B) for NdCa(2)Fe(3)O(8)). The result is reasonable given the magnetic structures of the end members of the La(1-x)Ca(x)FeO(3) series, LaFeO(3) (x = 0) and Ca(2)Fe(2)O(5) (x = 1).

RESUMEN

A real-space atomistic refinement approach to the analysis of experimental electron diffraction patterns is described. The method employs the reverse Monte Carlo algorithm to produce atomistic configurations capable of qualitatively reproducing diffuse electron scattering patterns. Its implementation in the program EDRMC is described in detail, together with a number of additional constraints/restraints that can be used to guide the refinement process. In particular, appropriate restraints ensure the individual atomic displacements introduced to model the diffuse scattering patterns are simultaneously consistent with the known average structure. The approach is then used to interpret electron diffraction patterns measured for Bi(2)Ru(2)O(7-δ). The diffuse scattering patterns observed are shown to arise primarily from concerted translations of Bi atoms. These translations can be interpreted in terms of rotations of [O(')Bi(4) ] tetrahedra correlated along the [Formula: see text] crystal axes and uncorrelated along orthogonal directions.

RESUMEN

OBJECTIVES: To determine whether the firearms recovered in buyback programs in a large urban community are the types most closely associated with firearm fatalities in the same geographic area. METHODS: The type, caliber, and manufacturer of 941 handguns recovered in Milwaukee County 1994-96 buyback programs were compared with 369 homicide related and 125 suicide related handguns used in Milwaukee during 1994-97. RESULTS: Buyback handguns differed substantially from those used in homicide and suicide. One third of buyback handguns were semiautomatic pistols versus two thirds of homicide related handguns (p<0.001) and 40% of suicide related handguns (p=NS). Over 75% of buyback handguns were small caliber compared with 24% of homicide and 32% of suicide handguns (p<0.001). The top two manufacturers of buyback handguns represented 30% of these guns but only 5% of fatality related handguns (p<0.001). Companies currently out of business manufactured 15% of buyback handguns versus 7% of fatality related handguns (p<0.001). CONCLUSIONS: Handguns recovered in buyback programs are not the types most commonly linked to firearm homicides and suicides. Although buyback programs may increase awareness of firearm violence, limited resources for firearm injury prevention may be better spent in other ways.

Asunto(s)

RESUMEN

A new, unified superspace approach to the structural characterization of the perovskite-related Sr(n)(Nb,Ti)(n)O(3n + 2) compound series, strontium niobium/titanium oxide, is presented. To a first approximation, the structure of any member of this compound series can be described in terms of the stacking of (110)-bounded perovskite slabs, the number of atomic layers in a single perovskite slab varying systematically with composition. The various composition-dependent layer-stacking sequences can be interpreted in terms of the structural modulation of a common underlying average structure. The average interlayer separation distance is directly related to the average structure periodicity along the layer stacking direction, while an inherent modulation thereof is produced by the presence of different types of layers (particularly vacant layers) along this stacking direction. The fundamental atomic modulation is therefore occupational and can be described by means of crenel (step-like) functions which define occupational atomic domains in the superspace, similarly to what occurs for quasicrystals. While in a standard crystallographic approach, one must describe each structure (in particular the space group and cell parameters) separately for each composition, the proposed superspace model is essentially common to the whole compound series. The superspace symmetry group is unique, while the primary modulation wavevector and the width of some occupation domains vary linearly with composition. For each rational composition, the corresponding conventional three-dimensional space group can be derived from the common superspace group. The resultant possible three-dimensional space groups are in agreement with all the symmetries reported for members of the series. The symmetry-breaking phase transitions with temperature observed in many compounds can be explained in terms of a change in superspace group, again in common for the whole compound series. Inclusion of the incommensurate phases, present in many compounds of the series, lifts the analysis into a five-dimensional superspace. The various four-dimensional superspace groups reported for this incommensurate phase at different compositions are shown to be predictable from a proposed five-dimensional superspace group apparently common to the whole compound series. A comparison with the scarce number of refined structures in this system and the homologous (Nb,Ca)(6)Ti(6)O(20) compound demonstrates the suitability of the proposed formalism.

RESUMEN

The crystal structure of BiPb2VO6 has been determined from powder diffraction data using a combination of direct methods and the novel approach of applying simulated annealing methods simultaneously to X-ray and neutron data; BiPb2VO6 is a polar, noncentrosymmetric, second harmonic generation active material and its crystal structure is one of the more complex to be solved ab initio from powder diffraction data.

RESUMEN

Single-crystal X-ray diffraction data (Mo Kalpha radiation) are used to re-refine the structure of RbNbOB2O5, rubidium niobium oxo pyroborate. The structure is refined as an incommensurate modulated structure with superspace group symmetry Pmn2(1)(0,0.4,0)s and lattice parameters a = 7.406 (2), b = 3.939 (2) and c = 9.475 (2) A. Refinement on 3242 unique reflections converged to R = 0.031, while a previous conventional superstructure refinement led to R = 0.090. This lowering of the R factor goes hand-in-hand with a substantial reduction in the number of refined parameters. The refinement strongly suggests that the structure is effectively incommensurately modulated, despite an apparently rational magnitude of the primary modulation wave-vector and overlap of satellite reflections.

Asunto(s)

RESUMEN

Firearm injuries are a major contributor to injury mortality and morbidity in the United States and account for substantial loss of productive years of life. A public health approach to injury reduction, and particularly firearm injury prevention, has promise because it emphasizes prevention rather than reaction, it utilizes a scientific approach to policies and programs, it brings an integrative, multi-disciplinary approach to the effort, and it emphasizes the role of communities in solving health problems. The new Firearm Injury Center at the Medical College of Wisconsin exemplifies the public health approach to this vexing problem.

Asunto(s)