Search results for "coordination number"
showing 10 items of 73 documents
Comparative study of illite clay and illite-based geopolymer products
2011
Quaternary (Q-clay) clayey deposits are one of the dominating parts of mineral raw materials of the sedimentary cover at present area of Latvia. These clays can be characterised by illite content up to 75-80 %. Two ways for use of illite clays were studied: conventional and geopolymers method. Purpose of the second mentioned method was showing the influence of alkali (KOH) on the transformation of Q-clay/illite structure. Obtained products were investigated by IR–spectroscopy, DTA and XRD, pore size distribution was determined as well. Some ceramic properties and compressive strength were determined and compared. IR-spectrum showed the effect of alkali on the transformation of Q-clay/illite…
Evolution of grain-size distribution of pumice sands in 1-D compression
2016
Abstract Crushing is one of the micromechanisms that govern the mechanical behaviour of sands at medium-high stresses. It depends on mineralogy, form and strength of single particle, mean stress level, coordination number, time, etc.. It causes changes of grain-size distribution, porosity, number and type of grain contacts, fabric, structure of the material, etc.. Results of an experimental research on the crushing of pumice sands compressed under 1-D conditions to vertical effective stresses σ′v up to 100MPa are reported here. They show marked crushing already at σ′v of about 200kPa. The evolution of the grain-size distribution can be represented by ΔDi= h/(K(1+C exp(–hlgσ′v))) in which ΔD…
Density functional simulations of structure and polymorphism in Ga/Sb films.
2013
Thin films of gallium/antimony alloys are promising candidates for phase change memories requiring rapid crystallization at high crystallization temperatures. Prominent examples are the stoichiometric form GaSb and alloys near the eutectic composition GaSb(7), but little is known about their amorphous structures or the differences between the 'as-deposited' (AD) and 'melt-quenched' (MQ) forms. We have generated these structures using 528-atom density functional/molecular dynamics simulations, and we have studied in detail and compared structural parameters (pair distribution functions, structure factors, coordination numbers, bond and ring size distributions) and electronic properties (dens…
Cooling-rate effects in amorphous silica: A computer-simulation study
1996
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with temperature $T_b(t)$, we cool the system linearly in time, $T(t)=T_i-\gamma t$, where $\gamma$ is the cooling rate. We find that the glass transition temperature $T_g$ is in accordance with a logarithmic dependence on the cooling rate. In qualitative accordance with experiments, the density shows a local maximum, which becomes more pronounced with decreasing cooling rate. The enthalpy, density and the thermal expansion coefficient for the glass at zero t…
Thickness Inhomogeneity Effect in EXAFS Spectroscopy
2005
In many cases x-ray absorption spectra measured in transmission mode are degraded by an inhomogeneity in thickness of the samples. As a result, the EXAFS amplitude is decreased and information about the coordination numbers is distorted. To avoid this influence, it is necessary to prepare a homogeneous sample. But, for powder samples, thick inhomogeneous foils, and sputtered films this is not possible. Absorption spectra on these samples should be corrected for the thickness inhomogeneity effect.To correct an absorption spectrum it is necessary to know the sample thickness distribution function. We propose a method of solving an integral equation for a distribution function as an inverse pr…
Evolution of the structural and optical properties from cobalt cordierite glass to glass-ceramic based on spinel crystalline phase materials
2007
Co 2+ -containing cordierite stoichiometric glasses have been prepared by melting colloidal gel precursors. After controlled thermal processing in the range of temperatures between 900 and 1300 C different polycrystalline, almost single phase materials displaying l-, a-, and b-cordierite crystalline forms were synthesized. In addition, spinel glass-ceramic materials were also prepared from the base glasses. All these materials were characterized by X-ray powder diffraction and infrared spectroscopy. Room temperature (RT) absorption and emission spectra of Co 2+ – cordierites and – spinel-glass material have allowed determining the local environment of the Co 2+ in the crystalline structure …
An automated procedure for computing the packing properties of dense and locked sands by image analysis of thin sections
2014
The macroscopic mechanical behaviour of dense sands originates to a great extent from their microstructural characteristics such as the coordination number, the grain contact and the packing density indexes. The study of intergranular contacts and the reckoning of these indexes may be carried out on planar images of the grains either by means of time-consuming visual inspection assisted by CAD or by automatic image analysis. An innovative method for the automatic determination of microstructural characteristics of sands based on image analysis of thin section is proposed. Tests performed on a locked sand show that the proposed method is much more effective, convenient and faster than the us…
Designing binuclear transition metal complexes: a new example of the versatility of N,N′-bis(2-aminobenzyl)-4,13-diaza-18-crown-6
2005
[Abstract] N,N′-Bis(2-aminobenzyl)-4,13-diaza-18-crown-6 (L) is a versatile receptor able to adapt to the coordinative preferences of different metal cation guests. With first-row transition metal ions, L tends to form binuclear complexes but, depending on the nature of the particular metal ion, the structure of the binuclear complex may be very different. Herein we report a study of the structure and magnetic properties of the corresponding nickel(II) and cobalt(II) complexes. The X-ray crystal structure of the nickel complex (1), with formula [Ni2(L)(CH3CN)4](ClO4)4·CH3CN, shows that this compound presents a symmetric coordination environment with L adopting an anti arrangement. Each Ni(I…
Molecular Dynamics Computer Simulation of Cooling Rate Effects in a Lennard-Jones Glass
1995
We present the results of a molecular dynamics computer simulation of a binary Lennard-Jones mixture. We simulate a quench of the system from a liquid state at high temperatures to a glass state at zero temperature by coupling the system to a heat bath that has a temperature that decreases linearly (with slope -γ) with time. We investigate how the residual density of the system varies as a function of the cooling rate γ and rationalize our results by means of the dependence of the coordination number of the particles on the cooling rate.
Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materialsGe2Sb2Te5and GeTe
2007
Phase-change materials are of immense importance for optical recording and computer memory, but the structure of the amorphous phases and the nature of the phase transition in the nanoscale bits pose continuing challenges. Massively parallel density functional simulations have been used to characterize the amorphous structure of the prototype materials ${\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}{\mathrm{Te}}_{5}$ and GeTe. In both, there is long-ranged order among Te atoms and the crucial structural motif is a four-membered ring with alternating atoms of types $A$ (Ge and Sb) and $B$ (Te), an ``$ABAB$ square.'' The rapid amorphous-to-crystalline phase change is a reorientation of disordered $ABAB$ …