Search results for "methods"
showing 10 items of 4526 documents
Aggregation methods to calculate the average price
2015
Abstract Average price is a numerical value that represents a set of prices, which may relate to firms, countries, or regions. This study presents new methods of average price aggregation that build on the unified aggregation operator (UAO). The UAO combines a wide range of sub-aggregation processes into a single formulation capable of accounting for the importance of each concept in the analysis. The aggregation system is flexible, can adapt to different environments, and provides a complete representation of relevant information. The UAO can calculate the average price for numerous geographical contexts such as supranational regions and countries. The study illustrates the UAO's utility b…
The Gaia-ESO Survey: matching chemodynamical simulations to observations of the Milky Way
2017
The typical methodology for comparing simulated galaxies with observational surveys is usually to apply a spatial selection to the simulation to mimic the region of interest covered by a comparable observational survey sample. In this work, we compare this approach with a more sophisticated post-processing in which the observational uncertainties and selection effects (photometric, surface gravity and effective temperature) are taken into account. We compare a 'solar neighbourhood analogue' region in a model MilkyWay-like galaxy simulated with RAMSES-CH with fourth release Gaia-ESO survey data. We find that a simple spatial cut alone is insufficient and that the observational uncertainties …
Diferenciālvienādojumu ar Markova impulsu atgriezenisko saiti asimptotiskās analīzes robežteorēmas
1999
Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe the…
2019
Abstract The pressure stability field of the Mg-perovskite phase was investigated by characterizing the evolution of the electron arrangement in the crystal. Ab initio calculations of the perovskite structures in the range 0–185 GPa were performed at the HF/DFT (Hartree-Fock/Density Functional Theory) exchange–correlation terms level. The electron densities, calculated throughout the ab-initio wave functions, were analysed by means of the Bader's theory, coupled with Thom's catastrophe theory. To the best of our knowledge the approach is used for the first time. The topological results show the occurrence of two topological anomalies at P~20 GPa and P~110 GPa which delineate the pressure ra…
Comparative experimental analysis on the compressive behaviour of masonry columns strengthened by FRP, BFRCM or steel wires
2017
Abstract In the last decade, several studies have investigated the application of Fibre Reinforced Polymer (FRP) wraps to masonry piers in order to provide a confinement effect and enhance compressive strength and ductility. Although this technique has proved to be quite effective, various drawbacks arise when organic resins are used to bind fibres. To solve these problems, different techniques have been developed to be used as alternative methods for enhancing the structural performances of weak masonry columns. Among these, the use of Basalt Fibre Reinforced Cementitious Matrix (BFRCM) wrapping, or the application of steel wires at mortar joints. This paper presents the results of an expe…
Ab initio calculations of ABO3 perovskite (001), (011) and (111) nano-surfaces, interfaces and defects
2020
We carried out ab initio calculations for technologically important ABO3 perovskite, such as, SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001), (011) and (111) nano-surfaces, interfaces and bulk [Formula: see text]-centers. For SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001) nano-surfaces, as a rule, all first surface layer atoms relax inward, whereas all second layer atoms relax outward, and, typically, all third surface layer atoms, again, relax inward. Calculated (001) surface energies for SrTiO3, BaTiO3, SrZrO3 and PbZrO3 perovskites are almost equal for both BO2 and AO-terminations, and always smaller than the (011) and (111) surface energies. We discussed the results of our ab initio calculations dea…
Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations
2013
Abstract Two-dimensional (2D) slabs and monoperiodic (1D) nanowires orthogonal to the slab surface of rutile-based TiO 2 structure terminated by densely-packed surfaces and facets, respectively, have been simulated in the current study. The procedure of structural generation of nanowires (NWs) from titania slabs (2D → 1D) is described. We have simulated: ( i ) (110), (100), (101) and (001) slabs of different thicknesses as well as ( ii ) [001]- and [110]-oriented nanowires of different diameters terminated by either four types of related {110} facets or alternating { 1 1 ¯ 0 } and {001} facets, respectively. Nanowires have been described using both the Ti atom-centered rotation axes as well…
Ab initio modelling of silver adhesion on the corundum (0001) surface
2003
The Ag/a-Al2O3(0001) interface was simulated using ab initio slab calculations. We have studied silver adhesion on both Al- and Oterminated corundum substrates. The latter case may be considered as silver adhesion on a defective Al-terminated corundum surface with external aluminium vacancies. The dependence of the adhesion energy on the interfacial distance has been analyzed for the two favorable Ag adsorption positions and for two metal coverages (a 1/3 monolayer of the Ag(111) crystallographic plane and a full Ag(111) monolayer, 1 ML). The two different terminations (Al- and O-) give rise to qualitatively different results. In the former case, the small adhesion energies per Ag atom are …
Influence of the focusing effect on XAFS in ReO3, WO3−x and FeF3
1995
Abstract The role of the focusing effect in the formation of X-ray absorption fine structure (XAFS) is considered for ReO3, non-stoichiometric tungsten oxides WO3−x and FeF3 having the perovskite-type structure. Two cases are mainly discussed: (1) an admixture of rhenium and tungsten L2-edge XAFS in ReO3 and WO3−x crystals to the one above rhenium and tungsten L1-edge and (2) high-order superfocusing effect in Fe0F1Fe2F3Fe4 atomic chain in iron K-edge XAFS of FeF3 which is analysed using an ab initio multiple-scattering approach.
On the role of atomic thermal vibrations in binary-alloy thermodynamics
2001
An ab initio approach is advanced for the thermodynamical properties investigations of disordered binary alloys. Configurational and vibrational degrees of freedom are considered on the microscopic level in the grand partition sum calculations. Summing over the vibrational and configurational states of an alloy is performed within the reference system approach and the collective variables method, respectively. An equation defining the alloy free energy is obtained. The role of the atomic thermal vibrations in the binary-alloy thermodynamics and their relationship with the configurational effects are discussed. Conditions when the configurational and vibrational effects can be treated separa…