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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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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.

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Parametric Study of Mixed Convective Radiative Heat Transfer in an Inclined Annulus
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The steady state laminar mixed convection and radiation through inclined rectangular duct with an interior circular tube is investigated numerically for a thermally and hydrodynamicaly fully developed flow. The two heat transfer mechanisms of convection and radiation are treated independently and simultaneously. The governing equations which used are continuity, momentum and energy equations. These equations are normalized and solved using the Vorticity-Stream function and the Body Fitted Coordinates (B.F.C) methods. The finite difference approach with the Line Successive Over-Relaxation (LSOR) method is used to obtain all the computational results. The (B.F.C) method is used to generate the grid of the problem. A computer program (Fortran

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Publication Date
Wed Oct 07 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
CA 27-29: A Valuable Marker for Breast Cancer Management in Correlation with CA 15-3
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Publication Date
Sat Aug 19 2023
Journal Name
Silicon
Structural and Hardness Characteristics of Silicon Nitride Thin Films Deposited on Metallic Substrates by DC Reactive Sputtering Technique
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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
The Characteristics of the Traditional Urban Configuration of ArabIslamic Cities through Form and Moral Values: Al-Kadhimiya as a Case Study
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This paper studies the main characteristics of the traditional urban configuration of Arab cities, as an important built heritage, discussing the approach adopted with such configuration at the local level, and examines its ability to preserve the character of the city, as well as, its responsiveness to the recent  requirements of its society that constantly change; in order to reach the appropriate procedures to deal with the traditional urban configuration of the Iraqi city to achieve a vital cultural communication with the vernacular built heritage, by dealing with the Form-Moral Values structure. Due to its importance within other traditional Iraqi cities, the research chose Al-Kadhimiya as a case study, so it discusses and compares

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Publication Date
Tue Jun 17 2025
Journal Name
Journal Of Engineering
Correction Procedure for the Determination of Soil Specific Surface
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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Preparation and characterization of biomass-alumina composite as adsorbent for safranine-o dye from aqueous solution at different temperatures
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Preparation, Characterization & Biological activity for Some Iron(II) Complexes Containing Mixed Ligands (Benzilazine & Semicarbazone) & Study of Laser Effect on Them
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The research included preparation of new iron(II) complexes with mixed ligands including benzilazine(BA) and semicarbazone ligands {benzilsemicarbazone- BSCH or benzilbis(semicarba-zone)- BBSCH2 or salicylaldehydesemicarbazone- SSCH2 or benzoinsemicarbazone- B'SCH2}.by classical and microwave methods. The resulted complexes have been characterized using chemical and physical methods. The study suggested that the above ligands form ionic complexes having formulae [Fe(SCHi)(BA)(Cl)m](Cl)2-m {where SCH, BSCH, BBSCH2, SSCH¬2 or B'SCH2 ligands; m=1 or 2}. Hexacoordinated mononuclear complexes have been investigated by this study and having octahedral geometries. The effect of laser ray type visible region have been studied on solid ligands and

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Publication Date
Sun Jan 08 2023
Journal Name
International Journal Of Research In Social Sciences And Humanities
Evaluating Banking Performance According to the European Model of Institutional Excellence: Case Study at United Bank for Investment and Finance1
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The aim of the research is to identify the impact of the dimensions of the European Excellence Model in evaluating the performance of the bank of the research sample, as well as to interpret which dimensions are more important to the banks of the research sample. Based on the dimensions of this model, the United Bank for Investment and Finance has chosen a research community, and has met with officials of the United Bank for Investment and Finance at various administrative levels to measure the practices of excellence management in the European model, and the analytical approach has been the case study and the construction of the checklist as a tool to collect information. The research has reached the most important results There is a discr

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Publication Date
Thu Jan 02 2020
Journal Name
Journal Of Research In Medical And Dental Science
Assessment of Surface Roughness and Surface Wettability of Laser Structuring Commercial Pure Titanium
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Aim: To evaluate the commercial pure titanium disks that structuring by laser in two design (dot and groove) each one with three different laser scan (5, 15 and 25) and comparing with titanium surface that not subjected to any surface structuring (control) through measuring the wettability test and surface roughness test. Materials and methods: Structuring on the surface of the commercial pure titanium (CP Ti) disks was performed via using fiber laser CNC machine in two design (dot and groove) in three different laser scans (5, 15 and 25), then the structuring disks analyzed with the control group by atomic force microscope and water contact angle test. Results: The results of this study showed that the surface roughness and the wettability

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
A4-graph for the twisted group 3D4 (3)
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Assume that G is a finite group and X = tG where t is non-identity element with t3 = 1. The simple graph with node set being X such that a, b ∈ X, are adjacent if ab-1 is an involution element, is called the A4-graph, and designated by A4(G, X). In this article, the construction of A4(G, X) is analyzed for G is the twisted group of Lie type 3D4(3).

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