This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
Transition metal complexes of Co(II) and Ni(II) with azo dye 3,5-dimethyl-2-(4-nitrophenylazo)-phenol derived from 4-nitoaniline and3,5-dimethylphenol were synthesized. Characterization of these compounds has been done on the basis of elemental analysis,electronic data, FT-IR,UV-Vis and 1 HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of thecomplexes formed were studies following the mole ratio and continuous variation methods, Beer ' s law obeyed over a concentrationrange (1x10 -4 - 3x10 -4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, thestoichiomerty of the complexes has been found to be 1:2 (Metal:ligand). On the basis of physicochemical data tetrahedral
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Although the rapid development in reverse engineering techniques, 3D laser scanners can be considered the modern technology used to digitize the 3D objects, but some troubles may be associate this process due to the environmental noises and limitation of the used scanners. So, in the present paper a data pre-processing algorithm has been proposed to obtain the necessary geometric features and mathematical representation of scanned object from its point cloud which obtained using 3D laser scanner (Matter and Form) through isolating the noised points. The proposed algorithm based on continuous calculations of chord angle between each adjacent pair of points in point cloud. A MATLAB program has been built t
... Show MoreThe results of analyzing BVRI CCD photometry of the spiral galaxies NGC 7339, NGC 7537, and NGC 7541 are presented using the observations acquired with the 1.88m Kottamia telescope (Egypt). The overall structure of the galaxies is analyzed together with isophotal contour maps. The surface brightness profiles of the galaxies are decomposed to bulge and disk components by fitting a de Vaucouleurs law for the bulge and an exponential law for the disk to obtain photometric parameters for each component. The corrected total and absolute magnitudes and integrated color are also obtained and found to be close to the published values. The radial profiles of ellipticity, major-axis position angle, and color are also obtained and discussed.
Abstract: Tin oxide thin films were deposited by direct current (DC) reactive sputtering at gas pressures of 0.015 mbar – 0.15 mbar. The crystalline structure and surface morphology of the prepared SnO2 films were introduced by X-ray diffraction (XRD) and atomic force microscopy (AFM). These films showed preferred orientation in the (110) plane. Due to AFM micrographs, the grain size increased non-uniformly as the working gas pressure increased.
This paper presents a numerical simulation for the combined effect of surface roughness and non-Newtonian behavior of the lubricant on the performance of misaligned journal bearing. The modified Reynolds equation to include the effect of non-Newtonian lubricant and bearing surface roughness has been formulated. The model accounts for the lubricant viscosity dependence on temperature and shear rate. In order to make a complete thermo-hydrodynamic analysis (THD) of rough surface misaligned journal bearing lubricated with non-Newtonian lubricant, the modified Reynolds equation coupled with the energy, heat conduction equations, the equation related the viscosity and temperature with appropriate boundary conditions have been solved simultane
... Show MoreElectrochemical machining is one of the widely used non-conventional machining processes to machine complex and difficult shapes for electrically conducting materials, such as super alloys, Ti-alloys, alloy steel, tool steel and stainless steel. Use of optimal ECM process conditions can significantly reduce the ECM operating, tooling, and maintenance cost and can produce components with higher accuracy. This paper studies the effect of process parameters on surface roughness (Ra) and material removal rate (MRR), and the optimization of process conditions in ECM. Experiments were conducted based on Taguchi’s L9 orthogonal array (OA) with three process parameters viz. current, electrolyte concentration, and inter-electrode gap. Sig
... Show MoreAbstract: The use of indirect, all-ceramic restorations has grown in popularity among dentists. Studies have demonstrated that for indirect ceramic restorations to be effective over time, cement and ceramic must be bonded in a stable manner. Chemical, mechanical, and laser irradiation are among the methods used to precondition ceramic surfaces in order to increase bond strength.The objective of the study: This study was performed to investigate the roughness values and surface topography of lithium disilicate glass-ceramic treated with conventional methods and different Er,Cr:YSGG, and fractional CO2 laser conditioning parameters.Material and methods:<
... Show MoreThe effect of substitution of Ni on Cu in (Bi0.8Pb0.2)2(Sr0.9Ba0.1)2 Ca2Cu3-x Nix O10+? for (x=0,0.1….1,2,3) superconductor system and sintering time has been investigated .The samples were prepared by solid-state reaction methods. The results show that the optimum sintering temperature is equal to 850 ºC, and the sintering time is equal to 140 h. The highest transition temperature (Tc) obtained for (Bi0.8Pb0.2)2(Sr0.9Ba0.1)2 Ca2Cu3-x NixO10+? composition was 113 with x=0.8 Phase analyses of the samples by X-ray diffraction (XRD) analysis showed an orthorhombic structure with a high Tc phases (2223) as a dominant phase and low Tc phase (2212) in addition to some impurity phases.