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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
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Synthesis and structural characteristics of Co1-xCuxFe2O4 magnetic ferrite nanoparticles using hydrothermal technique
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In this work, copper substituted cobalt ferrite nanoparticles with
chemical formula Co1-xCuxFe2O4 (x=0, 0.3, and 0.7), has been
synthesized via hydrothermal preparation method. The structure of
the prepared materials was characterized by X-ray diffraction (XRD).
The (XRD) patterns showed single phase spinel ferrite structure.
Average crystallite size (D), lattice constant (a), and crystal density
(dx) have been calculated from the most intense peak (311).
Comparative standardization also performed using smaller average
particle size (D) on the XRD patterns of as-prepared ferrite samples
in order to select most convenient hydrothermal synthesis conditions
to get ferrite materials with smallest average particl

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Publication Date
Fri Feb 28 2025
Journal Name
The Iraqi Geological Journal
Structural Interpretation of Najaf Basin Using the Magnetic and Gravity Data, Central Iraq
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Potential data interpretation is significant for subsurface structure characterization. The current study is an attempt to explore the magnetic low lying between Najaf and Diwaniyah Cities, In central Iraq. It aims to understand the subsurface structures that may result from this anomaly and submit a better subsurface structural image of the region. The study area is situated in the transition zone, known as the Abu Jir Fault Zone. This tectonic boundary is an inherited basement weak zone extending towards the NW-SE direction. Gravity and magnetic data processing and enhancement techniques; Total Horizontal Gradient, Tilt Angle, Fast Sigmoid Edge Detection, Improved Logistic, and Theta Map filters highlight source boundaries and the

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Publication Date
Mon Jun 01 2026
Journal Name
Journal Of Trace Elements In Medicine And Biology
Synthesis, structural characterization, biological activity of trace metal complexes with a 2-aminobenzothiazole-derived schiff base: Experimental and docking studies
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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties
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In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of Transition Metal Dopant on the Electrical Properties of ZnO-TiO2 Films Prepared by PLD Technique
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In this article, the influence of group nano transition metal oxides such as {(MnO2), (Fe2O3) and (CuO)} thin films on the (ZnO-TiO2) electric characteristics have been analyzed. The prepared films deposited on glass substrate laser Nd-YAG with wavelength (ℷ =1064 nm) ,energy of (800mJ) and number of shots (400). The density of the film was found to be (200 nm) at room temperature (RT) and annealing temperature (573K).Using DC Conductivity and Hall Effect, we obtained the electrical properties of the films. The DC Conductivity shows that that the activation energies decrease while the σRT at annealing temperature with different elements increases the formation of mixed oxides. The Hall effect, the elec

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Publication Date
Mon Apr 01 2024
Journal Name
Iraqi Journal Of Applied Physics
Structural and Electrochemical Characterization of ITO Electrode Modified by f- MWCNT/graphene/polypyrrole Nanocomposite Decorated by Gold Nanoparticles
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There is currently a pressing need to create an electro-analytical approach capable of detecting and monitoring genosensors in a highly sensitive, specific, and selective way. In this work, Functionalized Multiwall Carbon Nanotubes, Graphene, Polypyrrole, and gold nanoparticles nanocomposite (f-MWCNTs-GR-PPy-AuNP) were effectively deposited on the surface of the ITO electrode using a drop-casting process to modify it. The structural, morphological, and optical analysis of the modified ITO electrodes was carried out at room temperature using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) images, atomic force microscopy (AFM) and Fourier transform infrared (FTIR) spectra. Cyclic voltammetry (CV) and electrochemi

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Publication Date
Mon Jul 19 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Characterization of New Polytriazole Derivatives from Polyacryloyl chloride and Theoretical with Corrosion Inhibitor Study for Stainless steel in acidic medium
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The purpose of the study is to synthesize and characterize a new polytriazole derivative from polyacryloyl chloried, first reaction of polyacryloyl chloride with hydrazine hydrate in the presence of DMF as a solvent to obtained acid hydrazide (1) than reacted with different amide to give poly 1,2,4-triazole derivatives(1a-1c). Newly synthesized compounds were characterized by spectral methods [13C-NMR, 1H-NMR, and FTIR] and calculated some of its physical properties. Also, we worked theoretical study involving calculated the geometric configurations, total energy, dipole moment etc..,. In addition, the inhibition effect of the synthesized compounds (1a-1c) on corrosion of stainless steel in 1M HCl were studied by method of weight lo

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Publication Date
Fri Jan 01 2021
Journal Name
Int. J. Nonlinear Anal. Appl.
Rough continuity and rough separation axioms in G<inf>m</inf>-closure approximation spaces
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The theory of general topology view for continuous mappings is general version and is applied for topological graph theory. Separation axioms can be regard as tools for distinguishing objects in information systems. Rough theory is one of map the topology to uncertainty. The aim of this work is to presented graph, continuity, separation properties and rough set to put a new approaches for uncertainty. For the introduce of various levels of approximations, we introduce several levels of continuity and separation axioms on graphs in Gm-closure approximation spaces.

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Publication Date
Thu Jan 01 2026
Journal Name
Aip Conference Proceedings
Neutrosophic cubic ideals of TM-Algebras
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This paper aims to extend the concept of cubic sets to neutrosophic sets. The notions of neutrosophic cubic TM-subalgebra, neutrosophic cubic ideal, and neutrosophic cubic T-ideal are introduced, and some related properties are investigated. Some important characteristics of neutrosophic cubic ideal and neutrosophic cubic T-ideal on TM-algebra are discussed. Also, the concept of a level set of a neutrosophic cubic set in TM-algebra is studied.

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Publication Date
Sat Jul 02 2022
Journal Name
Journal Of Positive School Psychology
Morphological structures and their significance for the triple verb " The abstract and more in the Diwan of Al Yassin
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Verbs are an important material in the construction of the sentence, as they are among the requirements of every sophisticated language, and in this regard, Ibn Al-Gothic (d. 367 AH): “Know that verbs are the origins of the buildings of most speech, and thus scholars called them buildings.” Verbs are the source of expression of the speakers’ ideas to represent the element of activity and movement, and with their knowledge We infer the meanings of Arabic words, and Ibn Al-Sarraj (d. 316 AH) defined it: “The verb denotes a meaning and a time, and that time is either past, present, or future.” Its letters are original and does not drop from its construction a letter in the conjugation of its conjugations, and it is in Arabic two type

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