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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Thu Jun 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Marginal Discrepancy and Fracture Resistance of CAD/CAM Ceramill Sintron Metal Copings with Different Porcelain Materials
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Background: This study was performed to compare the marginal fit changes and facture resistance of metal ceramic crowns constructed from Ceramill Sintron metal coping veneered with three different porcelain veneering materials (Vita Master Koromikos VMK, Willi Geller Creation CC and GC initial MC), also to evaluate the influence of thermocycling on load at fracture. Materials and Methods: Master brass die was scanned ,then metal coping was designed and milled from Ceramill Sintron blank to get 60 metal copings, then divided randomly into three groups(20 sample), then veneered with porcelain: VITA, Creation or GC. The marginal gaps were measured before and after porcelain veneering then marginal fit changes was calculated. Fracture resist

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Publication Date
Tue May 12 2015
Journal Name
International Journal Of Humanities, Arts, Medicine And Sciences
SYNTHESIS, SPECTRAL, DYEING PERFORMANCE AND BIOLOGICAL ACTIVITY STUDIES OF AZO DYES COMPLEXES WITH SOME METAL IONS
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Some azo compounds were prepared by coupling the diazonium salts of amines with 2,4-dimethylphenol The structure of azo compounds were determined on the basis of elemental analyses, 1HNMR, FT-IR and UV-Vis spectroscopic techniques. Complexes of nickel(II) and copper(II) have been synthesized and characterized. The composition of complexes has been established by using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as conductivity magnetic susceptibility measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). High molar absorbtivity of the complex solutions were observ

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Preparation and Characterization of Some Transition Metal Complexes with ( N ,S ,O) New Schiff Base Ligand
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The New Schiff base ligand 4,4'-[(1,1'-Biphenyl)-4,4'-diyl,bis-(azo)-bis-[2-Salicylidene thiosemicarbazide](HL)(BASTSC)and its complexes with Co(II), Ni(II), and Cu(II) were prepared and characterized by elemental analysis, electronic, FTIR, magnetic susceptibility measurements. The analytical and spectral data showed, the stiochiometry of the complexes to be 1:1 (metal: ligand). FTIR spectral data showed that the ligand behaves as dibasic hexadentate molecule with (N, S, O) donor sequence towards metal ions. The octahedral geometry for Co(II), Ni(II), and Cu(II) complexes and non electrolyte behavior was suggested according to the analysis data.

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Publication Date
Sun Sep 11 2011
Journal Name
Baghdad Science Journal
The preparation and characterization of some metal complexes with tridentate ONO ligand derived from phenyl hydrazine
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The phenyl hydrazine was react readily with acetic acid chloride in [1:2] ratio in alkyl of ethanolic solution, and refluxe for five hours to produce a new ligand of (N-Carboxymethyl-N-phenyl-hydrazino)-acetic acid [H2L].

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Publication Date
Wed Jun 10 2015
Journal Name
Journal Of The College Of Basic Education
Synthesis, characterization and antimicrobial studies of 2-(4-antipyrine azo)-4-nitroaniline with some metal ions.
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Transition metal complexes of Co(II), Ni(II), Cu(II), and Zn(II) with 2-(4-antipyrine azo)-4-nitroaniline derived from 4-aminoantipyrine and 4-nitroaniline were synthesized. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR, UV-Vis and 1HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, the stoichiometry of the complexes has been found to be 1:2 (metal:ligand). On the basis of physicochemical data octa

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Publication Date
Wed Jan 12 2011
Journal Name
Al-mustansiriyah J. Sci
Synthesis, Spectroscopic and Biological Studies of 2-(N-Phenyl Dithio Carboxamide)Benzothiazole with some Metal Ions
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الوصف The synthesis of 2 (N-phenyl dithio carboxamid) benzothiazol Ligand (L) from reaction of 2-Mercaptobenzothiozol with phenylisothiocyanate using ratio 1: 1. The ligand was characterized by elemental analysis (CHN),'H-NMR, IR and UV-Vis. The complexes with bivalent ions (Ni, Cu, Zn, Cd and Hg) have been prepared and characterized. The structural diagnosis was established using IR, UV–Visible spectro photometer, molar conductivity, atomic absorption and molar ratio with selected metal ions (Ni2+, Cu2+). The complexes of (Ni, Cu) gave octahedral structural while the complexes of (Zn, Cd, Hg) gave tetrahedral structural. The study of biological activity of the ligand (L) and its complexes (Ni, Cu, Hg) in two deferent concentration (

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Al-nahrain University Science
Synthesis, Spectroscopic and Biological Studies of Some Metal Complexes with 2,2-Diamino–N–Phenyl Hydrazo Benzene
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Publication Date
Wed Aug 01 2018
Journal Name
International Journal Of Engineering
Esterification Reaction Kinetics Using Ion Exchange Resin Catalyst by Pseudo-Homogenous and Eley-Ridel Models
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This work deals with kinetics and chemical equilibrium studies of esterification reaction of ethanol with acetic acid. The esterification reaction was catalyzed by an acidic ion exchange resin (Amberlyst- 15) using a batch stirred tank reactor. The pseudo-homogenous and Eley-Rideal models were successfully fitted with experimental data. At first, Eley-Rideal model was examined for heterogeneous esterification of acetic acid and ethanol. The pseudo-homogenous model was investigated with a power-law model. The apparent reaction order was determined to be (0.88) for Ethanol and (0.92) for acetic acid with a correlation coefficient (R2) of 0.981 and 0.988, respectively. The reaction order was determined to be 4.1087x10-3 L0.8/(mol0.8.min) with

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Publication Date
Thu Mar 14 2019
Journal Name
Al-khwarizmi Engineering Journal
Sculptured Surface Design and Implementation by Lofting Design Method Using Cross-sectional B-Spline Curves
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This research presents a particular designing strategy for a free form of surfaces, constructed by the lofting design method. The regarded surfaces were created by sliding a B-spline curves (profile curves), in addition to describing an automatic procedure for selective identification of sampling points in reverse engineering applications using Coordinate Measurement Machine. Two models have been implemented from (Ureol material) to represent the different cases of B-spline types to clarify its scope of application. The interior data of the desired surfaces was designed by MATLAB software, which then were transformed to UG-NX9 software for connecting the sections that were designed in MATLAB program and obtaining G-code programs for the

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Publication Date
Tue Mar 23 2021
Journal Name
International Journal Of Energy Research
Localized heating element distribution in composite metal foam‐phase change material: Fourier's law and creeping flow effects
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