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.
The research paper talks about one of the topics that deals with one of the high-style styles in the Holy Qur’an that carries with it a high and influential style in directing the Qur’anic context, as the verses are singled out with certain words, each of which came out to other meanings, which is what was called in the past “what the wording agreed and the meaning differed Or the so-called “faces and analogues” and the meaning of analogues in the language and the Qur’an; To mention a word in a place and it means a meaning other than the other, and to interpret each word with a meaning other than the other meant by the faces, and accordingly the goal of the research is in the linguistic significance, in order to reveal the tr
... Show MoreComplexes of Au(III) ,Pd (II) , Pt (IV ) and Rh(III) with S – propynyle -2- thiobenzimidazole (BENZA) have been prepared and characterized by IR and UV- Visible spectral methods in addition to magnetic and conductivity measurements and micro – elemental analysis (CHN).The probable structures of the new complexes have been suggested.
This study aims to evaluate the influence of the air abrasion of dentin on the shear bond strength of lithium disilicate using three different types of luting cements. Sixty cylindrical specimens were milled from lithium disilicate CAD/CAM blocks (IPSe.max CAD). Sixty sound human maxillary premolar teeth were decoronated to the level of peripheral dentin, then randomly divided into three groups according to the type of luting cement used for the cementation of the lithium disilicate specimens (n = 20); Group A: Glass ionomer cement (Riva Self- Cure); Group B: Adhesive resin cement (Rely X Ultimate); Group C: Self-adhesive resin cement (Rely X U200). Each group was then further subdivided into two subgroups (n=10); Subgroups AI, BI, and CI,
... Show MoreTitanium alloys are broadly used in the medical and aerospace sectors. However, they are categorized within the hard-to-machine alloys ascribed to their higher chemical reactivity and lower thermal conductivity. This aim of this research was to study the impact of the dry-end-milling process with an uncoated tool on the produced surface roughness of Ti6Al4V alloy. This research aims to study the impact of the dry-end milling process with an uncoated tool on the produced surface roughness of Ti6Al4V alloy. Also, it seeks to develop a new hybrid neural model based on the training back propagation neural network (BPNN) with swarm optimization-gravitation search hybrid algorithms (PSO-GS
Abstract
This research aims to identify the relationship and the impact of the behavior of organizational citizenship in the performance of employees, as practiced behaviors organizational citizenship substantial role in achieving the objectives of both the organization and its staff at the same time, so it affects a large extent on the characteristics and performance of individuals employees and thus influence the success of the organization as a whole, problem of the research has indicated that there is a clear failure in the study of the impact of the behavior of organizational citizenship in the performance of employees, was chosen
There are many studies that discussed the famous museum's graveyards in the Islamic worlds, to study the lives of these figures, there are many difficulties for their studies because the first we need the regularity and history information, and many sciences support, such as in language, geography information.
I am studying the research from Maraqid Al-Maaraf book by Harz Aldeen, the book has large members about the persons have graved in Persian Country in the middle ages, there are more than (30) figures in my study, I have studied every figure in this research depending on the sources and references books.
The catalytic wet air oxidation (CWAO) of phenol has been studied in a trickle bed reactor
using active carbon prepared from date stones as catalyst by ferric and zinc chloride activation (FAC and ZAC). The activated carbons were characterized by measuring their surface area and adsorption capacity besides conventional properties, and then checked for CWAO using a trickle bed reactor operating at different conditions (i.e. pH, gas flow rate, LHSV, temperature and oxygen partial pressure). The results showed that the active carbon (FAC and ZAC), without any active metal supported, gives the highest phenol conversion. The reaction network proposed account
... Show MoreThis research was one of the terms that used by Al-Bazzar in his musnad and this term was (Al-azza) who launched on some ways and hadiths and I collected those narration, and I have graduated and studied it to access to the meaning which Al-Bazzar want that from this description. In the introduction of the research, I have mention the importance of the subject and the reasons for his selection and also my plan, a preface where I mentioned the definition of Al-Bazzar and his musnad, then in the first section I defined Al-azza linguistically and idiomatically , the second section I studied the hadiths that Al-Bazzar described them with azza ,and then I conclude it with my results that I have reach
... Show MoreIncremental sheet forming (ISF) process offers a high degree of flexibility in the manufacturing of different sheet parts, which makes it an ideal candidate for prototype parts as well as efficient at fabricating various customized products at low production costs compared to traditionally used processes. However, parts produced in this process exhibit notable geometrical inaccuracy and considerable thickness reduction. In this paper, the single point incremental sheet forming variant of the process has been implemented to manufacture a highly customized cranial implant starting from the computed tomography (CT) scan data of the patient's anatomy. A methodology, from the modeling to the realization of the implant, is presented and discus
... Show MoreThe marketing of banking service is considered to be one of the impotent fields which showed a universal inebriates . He research showed the comparison between the application of marketing in ideas and application for loot government and private Iraqi bank. The research comets of four parts; Mythology / the concept and the importance of Banking Marketing / Research applichlion/ Conelnion and recommendation.