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.
This study aims to determine the extent to which Palestinian elites use digital diplomacy to confront the Israeli narrative by exploring the motives for usage, patterns, essential digital diplomatic tools, and achieved satisfactions. The study adopted a survey methodology and employed a questionnaire distributed to a sample of 110 Palestinian political and media elites.
The study arrived at several key findings, including: Palestinian elites allocate a substantial (%67) of their efforts towards employing digital diplomacy as a response to the Israeli narrative. The foremost platforms employed for this purpose are Facebook and Twitter. The primary motivation for utilizing these digital platforms is to present
Many condensed polymers [A1-A7] were prepared via reaction of (Ethylenediaminetetraacetic acid = EDTA), with different prepared imide-diamines by modification [ modification of amino acids and antibiotics (B1- B7)] Imide-diamines were prepared by chlorination of L-amino acids such as [ L-Histidine, L-Alanine, L-Valine, L-Glycine and L-Aspargine ] or selected antibiotics such as [Cephallixine monohydrate and Amoxilline ] with thionyl chloride at 0°C, then reacted with ammonia to obtain imidediamines [B1-B7] . The physical properties of all prepared condensed polymers [A1-A7], new prepared diamines [B1-B7] were studied and characterized by FT -IR spectroscope to certify the structural formulas. The thermal analysis (TGA, DTA) were studied, a
... Show MoreIn this research, the focus was on estimating the parameters on (min- Gumbel distribution), using the maximum likelihood method and the Bayes method. The genetic algorithmmethod was employed in estimating the parameters of the maximum likelihood method as well as the Bayes method. The comparison was made using the mean error squares (MSE), where the best estimator is the one who has the least mean squared error. It was noted that the best estimator was (BLG_GE).
Zinc sulfide (ZnS) thin films were deposited on glass substrates using pulsed laser deposition technique. The laser used is the Q-switched Nd: YAG laser with 1064nm wavelength and 1Hz pulse repetition rate and varying laser energy 700mJ-1000mJ with 25 pulse. The substrate temperature was kept constant at 100°C. The structural, morphological and optical properties of ZnS thin films were characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscope (AFM) and UV-VIS spectrophotometer.
Straight tendons in pretensioned members can cause high-tensile stresses in the concrete extreme fibers at end sections because of the absence of the bending stresses due to self-weight and superimposed loads and the dominance of the moment due to prestressing force alone. Accordingly, the concrete tensile stresses at the ends of a member prestressed with straight tendons may limit the service load capacity of the member. It is therefore important to establish limiting zone in the concrete section within which the prestressing force can be applied without causing tension in the extreme concrete fibers. Two practical methods are available to reduce the stresses at the end sections due to the prestressing force. The first method based
... Show MoreTraining and retraining of teachers have become a central issue in Iraq recently especially in-service training of English teachers on the new curricula (Iraq opportunities). English teachers should be objectively evaluated and assessed.
A sample of (40) trained teachers of English is included in the study and a questionnaire is used as the main instrument of the study.
The main findings of the study were the following:
1. The trainees were serious in training on the new course (item 6) the programme helped increase their information (item 4) and motivate them towards better teaching (item 3). The aims of the programme were clear (item1). The programme helped develop their teaching skills (item 2) and was comprehensive (item 5).
This research is dedicated to study Al-Ra’ee Al-Numayri, a distinctive poetic character, to find out the most important (artistic) pre-Islamic features that contributed to its formation. It is further dedicated to know the influence of these features on his literature in the literary arena. After surveying his poetic texts and reading them according to the analytical and investigative methods, the art of the researcher was limited to the field of traditionalists. He was following the footsteps of the ancients by adhering to the traditional Arabic poetry style and the traditional poetic image. Despite that, he had his own imprints and unique style of interrogating times and places with its people, animals and plants. H
... Show MoreThe work includes synthesis and characterization of some new heterocyclic compounds, as flow: The compound (3) (5-(4-chlorophenyl) -2-hydrazinyl-1,3,4-oxadiazole was synthesized by using two methods; the first method includes the direct reaction between hydrazine hydrate 80% and 5-(4-chlorophenyl)-2- (ethylthio) 1,3,4-oxadiazole (1), the second method involves converting 5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine (2) to diazonium salt then reducing this salt to compound (3) by stannous chloride. Compound (3) was used as starting material for synthesizing several fused heterocyclic compounds. The compound 6-(4- chlorophenyl)[1,2.4] triazolo [3,4,b][1,3,4] oxadiazole-3-(2H) thione (compound 4) was synthesized from the reaction of compo
... Show MoreNanostructure of chromium oxide (Cr2O3-NPs) with rhombohedral structure were successfully prepared by spray pyrolysis technique using Aqueous solution of Chromium (III) chloride CrCl3 as solution. The films were deposited on glass substrates heated to 450°C using X-ray diffraction (XRD) shows the nature of polycrystalline samples. The calculated lattice constant value for the grown Cr2O3 nanostructures is a = b = 4.959 Å & c = 13.594 Å and the average crystallize size (46.3-55.6) nm calculated from diffraction peaks, Spectral analysis revealed FTIR peak characteristic vibrations of Cr-O Extended and Two sharp peaks present at 630 and 578 cm-1 attributed to Cr-O “stretching
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