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.
If the State attaches great importance to its foreign relations and intends to strengthen them in order to ensure the achievement of the highest national goals and interests. External relations between countries are one of the most prominent features of foreign policy, which depends on a combination of internal and external factors, the modern relations between Tunisia and Tunisia, which goes back to the pre-independence of Tunisia, when Iraq was a supporter of Tunisia's independence from France in the 1940s, Although these relations did not cause any disturbance by the two countries, but they remained weak relations did not develop in all areas except the sports and cultural field, which we will determine the reasons and the pos
... Show MoreTitanium alloy (Ti-6Al-4V or Gr.23) was widely used as a dental alloy. In the current study, polymerization of eugenol (PE) on Gr.23 titanium alloys was conducted by an electrochemical process before and after being treated by Micro Arc Oxidation (MAO). The formed films were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and X-ray diffraction (XRD). The corrosion behavior of Gr.23 alloy in an artificial saliva environment at a temperature range of 293–323 K has been studied and assessed by means of electrochemical polarization and impedance spectroscopy techniques. Three cases are taken into consideration; bare Gr.23, Gr.23 coated by PE, and Gr.23 coated by PE after MAO treatment. The maxi
... Show MoreIndustrial characteristics calculations concentrated on the physical properties for break down voltage in sf6, cf4 gases and their mixture with different concentrations are presented in our work. Calculations are achieved by using an improved modern code simulated on windows technique. Our results give rise to a compatible agreement with the other experimental published data.
The continuous increases in the size of current telecommunication infrastructures have led to the many challenges that existing algorithms face in underlying optimization. The unrealistic assumptions and low efficiency of the traditional algorithms make them unable to solve large real-life problems at reasonable times.
The use of approximate optimization techniques, such as adaptive metaheuristic algorithms, has become more prevalent in a diverse research area. In this paper, we proposed the use of a self-adaptive differential evolution (jDE) algorithm to solve the radio network planning (RNP) problem in the context of the upcoming generation 5G. The experimental results prove the jDE with best vecto
Hyperlipidemia is one of the most important factors leading to atherosclerosis and heart disease, therefore, this study conducted to examine the effect of two newly synthesized compounds[3-(5(ethylthio)-1,3,4-thiadiazol-2-yl)-2,3-dihydro-2-(3-nitrophenyl)benzo[1-3-e] thiazin-4-one (I) and 5(4dimethyl amino) benzylidene amino)-1,3,4-thiadiazole-2-thiol(II)] on the activities of creatine kinase(CK) and 3-hydroxy-3-methylglutaryl- CoA reductase (HMGR) in male Wister mice . Also to determine the type of inhibition of these compounds on the above enzymes .The study was carried out on sixty male Wister mice aged seven to eight weeks their weight ranged(180-200 g) . The mice were grouped as: group(1): control group (12 mice).Group(2):consisted
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In this research TiO2 nano-powder was prepared by a spray pyrolysis technique and then adds to the TiO2 powder with particle size (0.523 μm) in ratio (0, 5, 10, 15 at %) atomic percentage, and then deposition of the mixture on the stainless steel 316 L substrate in order to use in medical and industrial applications.
Structure properties including x-ray diffraction (XRD) and scanning electron microscope (SEM0, also some of mechanical properties and the effect of thermal annealing in different temperature have been studied. The results show that the particle size of a prepared nano-powder was 50 up to 75 nm from SEM, and the crystal structure of the powders (original and nano powder) was rutile with tetragonal cell. An improvement in
Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency a
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