Search results for "basis"
showing 10 items of 760 documents
Distorted f.c.c. arrangement of gold nanoclusters: a model of spherical particles with microstrains and stacking faults
2008
The structures of two samples of gold nanoclusters supported on silica were studied by X-ray powder diffraction (XRD) and X-ray absorption spectroscopy. The data relative to both techniques were analysed by an approach involving simulation based on structural models and fitting. The XRD model concerned a distorted f.c.c. (face-centred cubic) arrangement, with microstrains and parallel stacking faults in approximately spherical particles; as an alternative possibility, a linear combination of ordered f.c.c. and noncrystalline (decahedral and icosahedral) particles was also taken into account. Both approaches gave calculated patterns closely resembling the experimental data. X-ray absorption …
The electronic structure of zircon-type orthovanadates: Effects of high-pressure and cation substitution
2012
The electronic structure of four ternary-metal oxides containing isolated vanadate ions is studied. Zircon-type YVO4, YbVO4, LuVO4, and NdVO4 are investigated by high-pressure optical-absorption measurements up to 20 GPa. First-principles calculations based on density-functional theory were also performed to analyze the electronic band structure as a function of pressure. The electronic structure near the Fermi level originates largely from molecular orbitals of the vanadate ion, but cation substitution influence these electronic states. The studied ortovanadates, with the exception of NdVO4, undergo a zircon-scheelite structural phase transition that causes a collapse of the band-gap energ…
Phonons in YBa2Cu3O7?x crystals with site-selective oxygen isotope substitution: Frequencies, normal vectors, non-linear properties
1995
Lattice vibrations of YBa2Cu3O7−x crystals with a site-selective isotope substitution18O→16O are investigated theoretically. It is shown that shifts of the frequencies of A1g oxygen vibrations due to this substitution are smaller than under complete one. However, phonon bands and normal vectors are changed much stronger, especially in the case when apical oxygens are substituted. On the basis of the presented analysis anharmonic properties and transition temperatures of the selectively substituted crystals are also briefly discussed.
Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, y = Cl, Br, and I): Molecules of interest in the Earth'…
2018
13 pags., 4 figs., 2 tabs.
Virtual machine concept applied to uncertainties estimation in instrumented indentation testing
2019
The basis of the virtual machine concept, which is commonly used in coordinate measuring machines, was implemented to determine more realistic uncertainties on the estimation of the elastic modulus obtained from nanoindentation tests. The methodology is based on a mathematical model applied to simulate the testing process and to evaluate the uncertainties through Monte Carlo simulations whose application depends on the studied system (instrument, material, scale, etc.). The methodology was applied to the study of fused silica (FQ) and steel samples tested in a nanoindentation system. The results revealed that the most relevant sources of uncertainty are related to the calibration procedure,…
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
2019
RD and FSG acknowledges the CINECA award (HP10CTG8YY) under the ISCRA initiative, for the availability of high performance computing resources and support.
Hybrid density functional theoretical study of NASICON-type NaxTi2(PO4)3 (x = 1–4)
2020
Sodium Super Ionic Conductor (NASICON) structured phosphate framework compounds represent a very attractive class of materials for their use as Na-ion battery electrodes. A series of NASICON-structured NaxTi2(PO4)3 compounds corresponding to varying degrees of sodiation (x = 1–4) have been investigated using high-level hybrid density functional theory calculations using the Linear Combination of Atomic Orbitals and Gaussian-type basis set formalism together with hybrid B1WC and HSE06 exchange–correlation functionals. Using primitive cells of NaxTi2(PO4)3 compounds with different stoichiometry, sodium sublattice structure and titanium oxidation states are constructed and analyzed using group…
Influence of thermal process on structure and functional properties of emulsion-based edible films
2007
Abstract Synthetic food packaging is classically used to prevent mass transfer of various small molecules (water, gases, flavour compounds or solutes) between a food and its surrounding medium. In the case of composite foods, the development of edible films and coatings, applied between the different phases of this food is rising up. The increase of such food products shelf-life is indeed related to the barrier efficiency of these edible packaging against small molecules transfers. This is especially true for water transfer between compartments of different water activities in the same food, that leads to important physico-chemical changes and therefore to food quality deterioration. Film-f…
A BASIC MODEL OF INTERACTING SUBJECTS
1980
Abstract In studying the problem of interaction between subjects, an approach which allows us to define in an unambiguous way the concepts of symmetrical, complementary and parallel interaction is proposed. This approach makes use of a point of view within which it is possible to develop a rational model based only on some fundamental elements of set theory and mathematical logic The model allows us to develop a probabilistic theory of change, the representation basis of which is furnished by the 16 basic set functions. The functions represent operations on two partially overlapping sets, which will be called the “worlds”, of interacting subjects.. Both an interaction test that allows a “me…
Scatter search for the profile minimization problem
2014
We study the problem of minimizing the profile of a graph and develop a solution method by following the tenets of scatter search. Our procedure exploits the network structure of the problem and includes strategies that produce a computationally efficient and agile search. Among several mechanisms, our search includes path relinking as the basis for combining solutions to generate new ones. The profile minimization problem PMP is NP-Hard and has relevant applications in numerical analysis techniques that rely on manipulating large sparse matrices. The problem was proposed in the early 1970s but the state-of-the-art does not include a method that could be considered powerful by today's compu…