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.
Untreated municipal solid waste (MSW) release onto land is prevalent in developing countries. To reduce the high levels of harmful components in polluted soils, a proper evaluation of heavy metal concentrations in Erbil's Kani Qrzhala dump between August 2021 and February 2022 is required. The purpose of this research was to examine the impact of improper solid waste disposal on soil properties within a landfill by assessing the risks of contamination for eight heavy elements in two separate layers of the soil by using geoaccumulation index (I-geo) and pollution load index (PLI) supported. The ArcGIS software was employed to map the spatial distribution of heavy element pollution and potential ecological risks. The I-geo values in summe
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Cutting forces are important factors for determining machine serviceability and product quality. Factors such as speed feed, depth of cut and tool noise radius affect on surface roughness and cutting forces in turning operation. The artificial neural network model was used to predict cutting forces with related to inputs including cutting speed (m/min), feed rate (mm/rev), depth of cut (mm) and work piece hardness (Map). The outputs of the ANN model are the machined cutting force parameters, the neural network showed that all (outputs) of all components of the processing force cutting force FT (N), feed force FA (N) and radial force FR (N) perfect accordance with the experimental data. Twenty-five samp
... Show More<p><strong>Objective: </strong>The aim of our study was to compare between flavonoids and phenolic acids contents of leaves and fruits of <em>Melia azedarach</em> since no phytochemical investigation had done previously in Iraq.</p><p><strong>Methods: </strong>The leaves and fruits of <em>Melia azedarach </em>were extracted by soxhlet using 80% ethanol then the dried extract was suspended in water and fractionated using petroleum ether, chloroform, ethyl acetate, and n-butanol. The n-butanol fraction was hydrolyzed by acid and partitioned with ethyl acetate. The different fractions containing flavonoids and phenolic acids were analyzed by HPLC and HPTLC.</p><
... Show MoreNew azo ligand 2-((4-formyl-3-hydroxynaphthalen-2-yl) diazenyl) benzoic acid (H2L) was synthesized from the reaction of 2-aminobenzoic acid and2-hydroxy-1-naphthaldehyde. Monomeric complexes of this ligand, of general formulae [MII(L)(H2O)] with (MII = Mn, Co, Ni, Cu, Zn, Pd, Cd and Hg ) were reported. The compounds were isolated and characterized in solid state by using 1H-NMR, FT-IR, UV–Vis and mass spectral studies, elemental microanalysis, metal content, magnetic moment measurements, molar conductance and chloride containing. These studies revealed tetrahedral geometries for all complexes except PdII complex is Square planar. The study of complexes formation via molar ratio of (M:L) as (1:1). Theoretical treatments of compounds in gas
... Show MoreComplexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4-thiadiazole-2-yl)phenyl) thiourea have been prepared and characteizedby elemental analysis, Ff-[R, and u.v./ visible spectra moreover,determination of metal content M%o by flame atomic absorptionspectroscopy, molar conductance in DMSO solution and magneticmoments (peffl.The result showed that the ligand (L) was coordinated to Mn+2, Ni+2,Ct+2,2n+2,Cd+2, and Hg+2 ions through the nitrogen atoms and sulpheratoms.From the result obtained, rhe following general formula [MLCl2] hasbeen given for the prepared complexes with an octahedral geometryaround the metal ions for all complexes.where M= Mn+2, Ni+2, cu+2, zn+2, cd+2, and Hg+2 l= l-phenyl-3-(2-(5-(phenyl amino
... Show MoreComplexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4- thiadiazole-2-yl)phenyl) thiourea have been prepared and characteized by elemental analysis, Ff-[R, and u.v./ visible spectra moreover, determination of metal content M%o by flame atomic absorption spectroscopy, molar conductance in DMSO solution and magnetic moments (peffl. The result showed that the ligand (L) was coordinated to Mn*2, Ni*2, Ct*2,2n*2,Cd*2, and Hg*2 ions through the nitrogen atoms and sulpher atoms. From the result obtained, rhe following general formula [MLClz] has been given for the prepared complexes with an octahedral geometry around the metal ions for all complexes. where M= Mn*2, Ni*2, cu*2, zn*z, cd*z, and Hg*2 l= l-phenyl-3-(2-(5-(phenyl amino)-1, 3,
... Show MoreIn this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between
... Show MoreThe problem of soil contamination is increased recently due to increasing the industrial wastes such as petroleum hydrocarbon, organic solvents, and heavy metals as well as maximizing the use of agricultural fertilizers. During this period, wide development of data collection methods, using remote sensing techniques in the field of soil and environment applications appear and state the suitable technique for remediation. This study deals with the application of remote sensing techniques in geoenvironmental engineering through a field spectral reflectance measurements at nine spots of naturally hydrocarbons contaminated soil in Al-Daura Refinery Company site which is located to the south west of Baghdad using radiometer device to get stan
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