Search results for "lattice [space-time]"
showing 10 items of 692 documents
Mo-W-containing tetragonal tungsten bronzes through isomorphic substitution of molybdenum by tungsten
2010
Mixed metal oxides based in Mo(W)–Nb–V–Te with tetragonal tungsten bronze (TTB) structure have been synthesized by a hydrothermal method from aqueous solutions of the corresponding Keggin-type heteropolyacids and further heat-treatment in N2 at 700 ◦ C. The materials have been characterized by several physico-chemical techniques, i.e. XRD, Raman, FTIR, SEM-EDS, and TEM. This procedure allows controlling the chemical species to be distributed in the different interstices of the TTB skeleton, which is a key factor to regulate the catalytic properties of the final solid. In this sense, the isomorphic replacement of Mo by W results in lattice parameter and crystal morphology variation, although…
Glassy behavior of molecular crystals: A comparison between results from MD-simulation and mode coupling theory
2005
We have investigated the glassy behavior of a molecular crystal built up with chloroadamantane molecules. For a simple model of this molecule and a rigid fcc lattice a MD simulation was performed from which we obtained the dynamical orientational correlators $S_{\lambda \lambda '}({\bf{q}},t)$ and the ``self'' correlators $S_{\lambda \lambda '}^{(s)}(t)$, with $\lambda = (\ell, m)$, $\lambda' = (\ell', m')$. Our investigations are for the diagonal correlators $\lambda = \lambda'$. Since the lattice constant decreases with decreasing temperature which leads to an increase of the steric hindrance of the molecules, we find a strong slowing down of the relaxation. It has a high sensitivity on $…
On the Adsorption Process in Polymer Brushes: A Monte Carlo Study
1996
The adsorption process of the single polymer chain in a polymer brush of varying surface coverages is studied by means of Monte Carlo simulations of the bond-fluctuation lattice model. Only the end monomers can adsorb at the grafting surface, whereas inner monomers interact repulsively with it. The brush builds up a steric hindrance which forces the penetrating polymer to stretch strongly and which is responsible for small adsorption probabilities at surface coverages close to the overlap density. The final step of the adsorption process is determined by a fluctuation of the end monomer around its average position, which is comparable to the initial step of the desorption process.
First-Principles Calculations of SrZrO3 (001) Surfaces
2011
The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO2 terminations of the SrZrO3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO3 (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO2-terminated SrZrO3 (0…
Getting even with CLE
2018
In the landscape of approaches toward the simulation of Lattice Models with complex action the Complex Langevin (CL) appears as a straightforward method with a simple, well defined setup. Its applicability, however, is controlled by certain specific conditions which are not always satisfied. We here discuss the procedures to meet these conditions and the estimation of systematic errors and present some actual achievements.
Oxidation State and Local Structure of Chromium Ions in LaOCl
2021
This research is funded by the Latvian Council of Science, project “Novel transparent nanocomposite oxyfluoride materials for optical applications”, project No. LZP-2018/1-0335. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017- TeamingPhase2 under grant agreement No. 739508, project CAMART2.
The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels.
2012
The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel-uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin-orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, the magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. By varying the tetragonal unit cell distortion, the meta-stable states have been care…
Synthesis and Characterization of Iron-Doped ZrSiO4 Solid Solutions from Gels
2011
The mechanism of formation and the structural features of tetragonal Fe–ZrO2-amorphous silica composites and particulated Fe-doped ZrSiO4 solid solutions were studied. A series of specimens with compositions Fex–ZrSiO4, 0 ≤ x ≤ 0.10 were prepared by sol–gel techniques and thermally annealed over the range of temperature between 400°C and 1600°C. Results confirmed the formation of tetragonal Fe–ZrO2 solid solution as first crystalline phase on the whole process leading to Fe-doped ZrSiO4 solid solution. The annealing temperature for the preparation of Fe-containing ZrSiO4 solid solutions was dependent on the nominal amount of iron. The Fex–ZrSiO4 solid solutions, with 0.02 < x < 0.08, were a…
Modelling and simulation of several interacting cellular automata
2015
Cellular automata are used for modelling and simulation of many systems. In some applications, the system is formed by a set of subsystems that can be modelled separately, but, in such cases, the existence of interactions between these subsystems requires additional modelling and computer programming. In this paper we propose a modelling methodology for the simulation of a set of cellular automata models that interact with each other. The modelling methodology is described, together with an insight on implementation details. Also, it is applied to a particular cellular automata model, the Sanpile model, to illustrate its use and to obtain some example simulations.
A Tool for Implementing and Exploring SBM Models: Universal 1D Invertible Cellular Automata
2005
The easiest form of designing Cellular Automata rules with features such as invertibility or particle conserving is to rely on a partitioning scheme, the most important of which is the 2D Margolus neighborhood. In this paper we introduce a 1D Margolus-like neighborhood that gives support to a complete set of Cellular Automata models. We present a set of models called Sliding Ball Models based on this neighborhood and capable of universal computation. We show the way of designing logic gates with these models, propose a digital structure to implement them and finally we present SBMTool, a software development system capable of working with the new models.