Structural investigation on TeO2-BiCl3 glassy system

Glass systems of composition xBiCl(3)-(1-x)TeO2 (x=0.2, 0.4, 0.5 and 0.6, respectively) have been investigated by means of DSC, infrared absorption spectroscopy and Raman spectroscopy in order to obtain information about the transformation of structure, thermal and optical properties in the formation of the glass network. The results confirm that the addition of BiCl3 network former increases the glass forming ability and the optical transmission range. And also from Raman results a structural evolution was observed where the number of structural units described as [TeO3] trigonal pyramids, [TeO3+1] polyhedra and ionic behavior bonds (NBO) increases at the expense of the [TeO4] trigonal bipyramids. Bi3+ ions exist in network structure as [BiO6] or [BiCl6] octahedral coordination. As upconversion luminescence glass host, this glassy system is desired for optical properties but the thermal stability will still be improved. (c) 2005 Elsevier B.V. All rights reserved.

Mother structures related to the hexagonal and cubic close packing in Cu24 clusters: solvent-influenced derivatives

Artículo científico CrystEngComm

High order schemes on three-dimensional general polyhedral meshes - Application to the level set method

In this article, we detail the methodology developed to construct arbitrarily high order schemes - linear and WENO - on 3D mixed-element unstructured meshes made up of general convex polyhedral elements. The approach is tailored specifically for the solution of scalar level set equations for application to incompressible two-phase flow problems. The construction of WENO schemes on 3D unstructured meshes is notoriously difficult, as it involves a much higher level of complexity than 2D approaches. This due to the multiplicity of geometrical considerations introduced by the extra dimension, especially on mixed-element meshes. Therefore, we have specifically developed a number of algorithms to handle mixed-element meshes composed of convex polyhedra with convex polygonal faces. The contribution of this work concerns several areas of interest: the formulation of an improved methodology in 3D, the minimisation of computational runtime in the implementation through the maximum use of pre-processing operations, the generation of novel methods to handle complex 3D mixed-element meshes and finally the application of the method to the transport of a scalar level set. © 2012 Global-Science Press.

Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Stiffness and strength of tridimensional periodic lattices

This paper presents a method for the linear analysis of the stiffness and strength of open and closed cell lattices with arbitrary topology. The method hinges on a multiscale approach that separates the analysis of the lattice in two scales. At the macroscopic level, the lattice is considered as a uniform material; at the microscopic scale, on the other hand, the cell microstructure is modelled in detail by means of an in-house finite element solver. The method allows determine the macroscopic stiffness, the internal forces in the edges and walls of the lattice, as well as the global periodic buckling loads, along with their buckling modes. Four cube-based lattices and nine cell topologies derived by Archimedean polyhedra are studied. Several of them are characterized here for the first time with a particular attention on the role that the cell wall plays on the stiffness and strength properties. The method, automated in a computational routine, has been used to develop material property charts that help to gain insight into the performance of the lattices under investigation. © 2012 Elsevier B.V.

Heptairon bis(phosphate) tetrakis(hydrogenphosphate)

A new iron hydrogen phosphate, heptairon bis(phosphate) tetrakis(hydrogenphosphate), Fe-7(PO4)(2)(HPO4)(4), has been prepared hydrothermally and characterized by single-crystal X-ray diffraction. The compound has one Fe atom on an inversion centre and is isostructural with Mn-7(PO4)(2)(HPO4)(4) and Co-7(PO4)(2)(HPO4)(4). The structure is based on a framework of edge- and corner-sharing FeO6, Fe-5 and PO4 polyhedra, isotypic with that found in the mixed-valence iron phosphate Fe-7(PO4)(6). The Fe atoms in the title compound are purely in the divalent state, just like the Co atoms in Co-7(PO4)(2)(HPO4)(4), the necessary charge balance being maintained by the addition of H atoms in the form of bridging Fe-OH-P groups.

Shape from Shading: A Method for Obtaining the Shape of a Smooth Opaque Object from One View

A method will be described for finding the shape of a smooth apaque object form a monocular image, given a knowledge of the surface photometry, the position of the lightsource and certain auxiliary information to resolve ambiguities. This method is complementary to the use of stereoscopy which relies on matching up sharp detail and will fail on smooth objects. Until now the image processing of single views has been restricted to objects which can meaningfully be considered two-dimensional or bounded by plane surfaces. It is possible to derive a first-order non-linear partial differential equation in two unknowns relating the intensity at the image points to the shape of the objects. This equation can be solved by means of an equivalent set of five ordinary differential equations. A curve traced out by solving this set of equations for one set of starting values is called a characteristic strip. Starting one of these strips from each point on some initial curve will produce the whole solution surface. The initial curves can usually be constructed around so-called singular points. A number of applications of this metod will be discussed including one to lunar topography and one to the scanning electron microscope. In both of these cases great simplifications occur in the equations. A note on polyhedra follows and a quantitative theory of facial make-up is touched upon. An implementation of some of these ideas on the PDP-6 computer with its attached image-dissector camera at the Artificial intelligence Laboratory will be described, and also a nose-recognition program.

Hierarchical Shape Description of Objects by Selection and Modification of Prototypes

An approach towards shape description, based on prototype modification and generalized cylinders, has been developed and applied to the object domains pottery and polyhedra: (1) A program describes and identifies pottery from vase outlines entered as lists of points. The descriptions have been modeled after descriptions by archeologists, with the result that identifications made by the program are remarkably consisten with those of the archeologists. It has been possible to quantify their shape descriptors, which are everyday terms in our language applied to many sorts of objects besides pottery, so that the resulting descriptions seem very natural. (2) New parsing strategies for polyhedra overcome some limitations of previous work. A special feature is that the processes of parsing and identification are carried out simultaneously.

Computer Recognition of Three-Dimensional Objects in a Visual Scene

Methods are presented (1) to partition or decompose a visual scene into the bodies forming it; (2) to position these bodies in three-dimensional space, by combining two scenes that make a stereoscopic pair; (3) to find the regions or zones of a visual scene that belong to its background; (4) to carry out the isolation of objects in (1) when the input has inaccuracies. Running computer programs implement the methods, and many examples illustrate their behavior. The input is a two-dimensional line-drawing of the scene, assumed to contain three-dimensional bodies possessing flat faces (polyhedra); some of them may be partially occluded. Suggestions are made for extending the work to curved objects. Some comparisons are made with human visual perception. The main conclusion is that it is possible to separate a picture or scene into the constituent objects exclusively on the basis of monocular geometric properties (on the basis of pure form); in fact, successful methods are shown.

Generating Semantic Descriptions From Drawings of Scenes With Shadows

The research reported here concerns the principles used to automatically generate three-dimensional representations from line drawings of scenes. The computer programs involved look at scenes which consist of polyhedra and which may contain shadows and various kinds of coincidentally aligned scene features. Each generated description includes information about edge shape (convex, concave, occluding, shadow, etc.), about the type of illumination for each region (illuminated, projected shadow, or oriented away from the light source), and about the spacial orientation of regions. The methods used are based on the labeling schemes of Huffman and Clowes; this research provides a considerable extension to their work and also gives theoretical explanations to the heuristic scene analysis work of Guzman, Winston, and others.

Coordination changes in magnesium silicate glasses

Wilding, Martin; Benmore, C.J.; Tangeman, J.A.; Sampath, S., (2004) 'Coordination changes in magnesium silicate glasses', Europhysics Letters 67 pp.212-218 RAE2008

Polyamorphism in aluminate liquids

McMillan, P. F., Wilson, M., Wilding, M. C. (2003). Polyamorphism in aluminate liquids. Journal of Physics: Condensed Matter, 15 (36), 6105-6121 RAE2008

High-pressure deformation mechanism in scolecite: A combined computational-experimental study

Pressure-induced structural modifications in scolecite were studied by means of in situ synchrotron X-ray powder diffraction and density functional computations. The experimental cell parameters were refined up to 8.5 GPa. Discontinuities in the slope of the unit-cell parameters vs. pressure dependence were observed; as a consequence, an increase in the slope of the linear pressure-volume dependence is observed at about 6 GPa, suggesting an enhanced compressibility at higher pressures. Weakening and broadening of the diffraction peaks reveals increasing structural disorder with pressure, preventing refinement of the lattice parameters above 8.5 GPa. Diffraction patterns collected during decompression show that the disorder is irreversible. Atomic coordinates within unit cells of different dimensions were determined by means of Car-Parrinello simulations. The discontinuous rise in compressibility at about 6 GPa is reproduced by the computation, allowing us to attribute it to re-organization of the hydrogen bonding network, with the formation of water dimers. Moreover we found that, with increasing pressure, the tetrahedral chains parallel to c rotate along their elongation axis and display an increasing twisting along a direction perpendicular to c. At the same time, we observed the compression of the channels. We discuss the modification of the Ca polyhedra under pressure, and the increase in coordination number (from 4 to 5) of one of the two Al atoms, resulting from the approach of a water molecule. We speculate that this last transformation triggers the irreversible disordering of the system.

The persistence of the HgCl2 molecule in five new compounds in the system (NH4)(w)HgxCly(H2O)(z) with w : x : y : z=1 : 5 : 11 : 0, 2 : 3 : 8 : 1, 4 : 3 : 10 : 2, 2 : 1 : 4 : 1, and 10 : 3 : 16 : 0

Five new compounds in the system (NH4)Cl/HgCl2/H2O have been obtained as colourless single crystals, (NH4)Hg5Cl11, (NH4)(2)Hg3Cl8(H2O), (NH4)(4)Hg3Cl10(H2O)(2), (NH4)(2)HgCl4(H2O), and (NH4)(10)Hg3Cl16. In all of these, as in HgCl2 itself, (almost) linear HgCl2 molecules persist with Hg-Cl distances varying from 229 to 236 pm. In (NH4)(10)Hg3Cl16 there are also tetrahedra [HgCl4] with d(Hg-Cl) = 247 pm present. If larger Hg-Cl distances (of up to 340 pm) are considered as belonging to the coordination sphere of Hg-II, the structures may be described as consisting of isolated octahedra and tetrahedra as in (NH4)(10)Hg3Cl16, edge-connected chains as in (NH4)(2)HgCl4(H2O), edge-connected chains and layers of octahedra as in (NH4)(4)Hg3Cl10(H2O)(2), corrugated layers of edge-connected octahedra as in (NH4)(2)Hg3Cl8(H2O), and, finally, a three-dimensional network of connected six- and seven-coordinate Hg-Cl polyhedra as in (NH4)Hg5Cl11. The water molecules are never attached to Hg-II. The (NH4)(+) cations, and sometimes Cl- anions, play a role for electroneutrality only.

Transformations quasi-conformes de maillages volumiques et applications en infographie

La modélisation géométrique est importante autant en infographie qu'en ingénierie. Notre capacité à représenter l'information géométrique fixe les limites et la facilité avec laquelle on manipule les objets 3D. Une de ces représentations géométriques est le maillage volumique, formé de polyèdres assemblés de sorte à approcher une forme désirée. Certaines applications, tels que le placage de textures et le remaillage, ont avantage à déformer le maillage vers un domaine plus régulier pour faciliter le traitement. On dit qu'une déformation est \emph{quasi-conforme} si elle borne la distorsion. Cette thèse porte sur l’étude et le développement d'algorithmes de déformation quasi-conforme de maillages volumiques. Nous étudions ces types de déformations parce qu’elles offrent de bonnes propriétés de préservation de l’aspect local d’un solide et qu’elles ont été peu étudiées dans le contexte de l’informatique graphique, contrairement à leurs pendants 2D. Cette recherche tente de généraliser aux volumes des concepts bien maitrisés pour la déformation de surfaces. Premièrement, nous présentons une approche linéaire de la quasi-conformité. Nous développons une méthode déformant l’objet vers son domaine paramétrique par une méthode des moindres carrés linéaires. Cette méthode est simple d'implémentation et rapide d'exécution, mais n'est qu'une approximation de la quasi-conformité car elle ne borne pas la distorsion. Deuxièmement, nous remédions à ce problème par une approche non linéaire basée sur les positions des sommets. Nous développons une technique déformant le domaine paramétrique vers le solide par une méthode des moindres carrés non linéaires. La non-linéarité permet l’inclusion de contraintes garantissant l’injectivité de la déformation. De plus, la déformation du domaine paramétrique au lieu de l’objet lui-même permet l’utilisation de domaines plus généraux. Troisièmement, nous présentons une approche non linéaire basée sur les angles dièdres. Cette méthode définit la déformation du solide par les angles dièdres au lieu des positions des sommets du maillage. Ce changement de variables permet une expression naturelle des bornes de distorsion de la déformation. Nous présentons quelques applications de cette nouvelle approche dont la paramétrisation, l'interpolation, l'optimisation et la compression de maillages tétraédriques.