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.
Advertising design is one of the arts of communication of various levels and one of the aspects of the fields of design arts, and that the construction of the design environment in the advertising is one of the important entry points in making the recipient feel this environment and feel as if being one of its elements. It is an entrance worthy of study and research and is a problem worth raising according to the following question: - What is the effectiveness achieved in the virtual design environment for digital advertising? The two researchers dealt with the research in three frameworks, the methodological framework which identified (the problem of research, its importance, purpose, limits, and the definition of ter
... Show MoreThis study was conducted to determine the effect of different concentrations of ethanol extract of propolis against two fungi Botrytis cinerea, Altrnaria sp. The most important chemical constituents of propolis diagnosed by the Infra Red Spectroscopy, were the Flavonoids specificaly. Results showed a high antifungal activity of ethanol extract of propolis, evidently with a high concentration of extract (5) mg\ml, which completely inhibited the radial growth on both solid and liquid media (PDA &PD Broth ) of both fungi . We observed that , ethanol extract p
... Show MoreIn this research, the covariance estimates were used to estimate the population mean in the stratified random sampling and combined regression estimates. were compared by employing the robust variance-covariance matrices estimates with combined regression estimates by employing the traditional variance-covariance matrices estimates when estimating the regression parameter, through the two efficiency criteria (RE) and mean squared error (MSE). We found that robust estimates significantly improved the quality of combined regression estimates by reducing the effect of outliers using robust covariance and covariance matrices estimates (MCD, MVE) when estimating the regression parameter. In addition, the results of the simulation study proved
... Show MoreThere are numbers of automatic translation services that internet users can choose to automatically translate a certain text, and Google translate is one of these automatic services that proposes over 51 Languages. The present paper sheds light on the nature of the translation process offered by Google, and analyze the most prominent problems faced when Google translate is used. Direct translation is common with Google Translate and often results in nonsensical literal translations, particularly with long compound sentences. This is due to the fact that Google translation system uses a method based on language pair frequency that does not take into account grammatical rules which, in turn, affects the quality of the translation. The
... Show MoreBackground: changing in lifestyle like displacing place could cause depression which is a common mental disorder that change general health that affect dental caries incidence and severity. The aims of this study were to assess the relation of depression status on prevalence and severity of dental caries among internally displaced people. Material and Method: The sample include 121 internally displaced people aged from 13-17 years. Method for depression measuring is by using Children Depression Inventory (CDI2) questionnaire. Dental caries is measured by using caries experience (DMFs) and caries severity D1-4. Result: the mean value for decayed and missing surfaces were higher in high depression grade as compering with low and medium dep
... Show MoreThe human resources are considered to be the main pillar of the organizations , economic development and the foundation of moving wheels of individual growth. This is considered as the basic tasks for any productive and economic activity . The investment of the human resources is the economic pillar of production , but the most important element of the production . This research tried to access the method of resource investment and to identify the problems and training as key element in establishment of E –government . A questionnaire document have been distributed to the workers at different levels in the colleges and institutes. The research concluded the necessity of job description , continuous training of the workers , usi
... Show MoreA computer theoretical s1udy has been carried out in field of opto - clcctroniccs, to design an electron gun using the space charge effect.
The distribution of axial potential upon the two -electrode
immersion lens of (L=l4mm) has been carried out using Poisons equation and the tinite clement method; knowing the first 11nd second derivation of the axial potential and the solution of paraxial ray equation, the optical prop
... Show MoreIn the current Airlines Air Traffic Management (ATM), the Air Traffic Control Operators (ATCO), with the Air Traffic Control systems (ATC), operate air traffic paths with a small number of fixed routes. Problems of fixed routes appear such that even when they reduce the chance for conflict, they also produce flight paths plans that do not reduce flight time or fuel usage. In nowadays Airlines are heavily overloaded and anxious to minimize the aircrafts fuel usage costs, increase airplanes, and optimize the paths or the flight routes in order to find the most optimal suitable flight paths. This paper presents a new path planning method that deal with such problem effectively, the idea was to produce flights routes
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в статье рассматриваются проблемы преподавания русской литературы в иракской аудитории.. Использование литературы в преподавании иностранного языка, как правило, имеет две цели. Первая-чисто лингвистическая .. Вторая цель, однако, ассоциируется больше с экстралингвистикой и представляет собой ознакомление студентов с различными аспектами русской жизни, культуры,
... Show MoreThe present research was conducted to reduce the sulfur content of Iraqi heavy naphtha by adsorption using different metals oxides over Y-Zeolite. The Y-Zeolite was synthesized by a sol-gel technique. The average size of zeolite was 92.39 nm, surface area 558 m2/g, and pore volume 0.231 cm3/g. The metals of nickel, zinc, and copper were dispersed by an impregnation method to prepare Ni/HY, Zn/HY, Cu/HY, and Ni + Zn /HY catalysts for desulfurization. The adsorptive desulfurization was carried out in a batch mode at different operating conditions such as mixing time (10,15,30,60, and 600 min) and catalyst dosage (0.2,0.4,0.6,0.8,1, and 1.2 g). The most of the sulfur compounds were removed at 10 min for all catalyst ty
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