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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
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Structural and Morphological Properties of as-Deposited and Heat -Treated Composite (CuPc/Alq3) Thin Films
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In this work, an organic semiconductor of copper (II) phthalocyanine (CuPc) and Tris(8-hydroxyquinoline) aluminum (III) (Alq3) were entirely dissolved in chloroform with various mixing ratios (1:0,0.75:0.25,0.5:0.5,0.25:0.75,0:1) (w/w) to make thin films. They were deposited on a pre-cleaned glass using a spin-coating process and heat-treated at 473 K in vacuum. X-ray diffraction and a scanning electron microscope were used to investigate the films. XRD analysis reveals that CuPc/Alq3 composites have a polymorphic structure, with the exception of Alq3's amorphous structure, the crystallinity increases after annealing, but decreases when the concentration of Alq3 is increased. The quantity of (CuPc) rod-like structure and (Alq3) grain-lik

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Catalyzed and Promoted Direct Reaction of Ethyl Chloride with Silicon Using Stirred-Bed Reactor
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In this paper a stirred-bed performed of the copper catalyzed synthesis of ethylchlorosilanes from silicon and ethyl chloride was described. A Si-catalyst mixture prepared by reaction of CuCl and Si was employed. The compositions of products were mainly ethyltrichlorosilane, diethyldichlorosilane, and ethyldichlorosilane and mainly depended on the extent of Cu in the mixture and the reaction temperature. A promoting effect on the extent of adsorption was observed on the addition of certain additives. The kinetic data revealed the direct depended of the reaction rate on C2H5Cl pressure.

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Publication Date
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Quantum Mechanical Study Using the DFT Method of the Structure, Stability and Vibrationalmosion of the Ketones of Cyclopropane
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  In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3â„Žto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

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Publication Date
Thu Oct 01 2009
Journal Name
Iraqi Journal Of Physics
Crystal Growth of Semiconductor CuAl0.4Ti0.6Se2 and studding the Structural Properties of its Alloy and Thin Film
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Tetragonal compound CuAl0.4Ti0.6Se2 semiconductor has been prepared by
melting the elementary elements of high purity in evacuated quartz tube under low
pressure 10-2 mbar and temperature 1100 oC about 24 hr. Single crystal has been
growth from this compound using slowly cooled average between (1-2) C/hr , also
thin films have been prepared using thermal evaporation technique and vacuum 10-6
mbar at room temperature .The structural properties have been studied for the powder
of compound of CuAl0.4Ti0.6Se2u using X-ray diffraction (XRD) . The structure of the
compound showed chalcopyrite structure with unite cell of right tetragonal and
dimensions of a=11.1776 Ao ,c=5.5888 Ao .The structure of thin films showed

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Structural, electrical and optical properties of CdS thin films and the effect of annealing on photoconductivity
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Cadmium sulfide (CdS) thin films with n-type semiconductor characteristics were prepared by flash evaporating method on glass substrates. Some films were annealed at 250 oC for 1hr in air. The thicknesses of the films was estimated to be 0.5µ by the spectrometer measurement. Structural, morphological, electrical, optical and photoconductivity properties of CdS films have been investigated by X-ray diffraction, AFM, the Hall effect, optical transmittance spectra and photoconductivity analysis, respectively. X-ray diffraction (XRD) pattern shows that CdS films are in the stable hexagonal crystalline structure. Using Debye Scherrerś formula, the average grain size for the samples was found to be 26 nm. The transmittance of the

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Publication Date
Wed Jun 29 2022
Journal Name
Baltic Journal Of Law & Politics
The Geomorphological Aspects in Diyala Governorate and the Possibility of Investing Them for Tourism Activity According to the Perspective of Sustainable Development Using RS and GIS Techniques
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Diyala Governorate has many unique and diverse geomorphological features that the region enjoys, which are among the attractions for natural tourism, as the natural environment is considered a maker of tourism. The importance of geomorphological aspects as components of natural tourism is due to their association with tourism and entertainment, as a result of the enjoyment of many geomorphological aspects of the beauty of its natural landscape on the one hand, and on the other hand, the association of these manifestations with different types of tourism activity. Any tourist area as it is the main factor for tourist attractions, such as the presence of the Hamrin hills, and sand dunes. Planning for the development of tourism activity in the

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Publication Date
Tue Feb 28 2023
Journal Name
Iraqi Journal Of Science
Data Hiding in 3D Model Based on Surface Properties
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    Data hiding strategies have recently gained popularity in different fields; Digital watermark technology was developed for hiding copyright information in the image visually or invisibly. Today, 3D model technology has the potential to alter the field because it allows for the production of sophisticated structures and forms that were previously impossible to achieve. In this paper, a new watermarking method for the 3D model is presented. The proposed method is based on the geometrical and topology properties of the 3D model surface to increase the security. The geometrical properties are based on computing the mean curvature for a surface and topology based on the number of edges around each vertex, the vertices

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Optimum Dimensions of Hydraulic Structures and Foundation Using Genetic Algorithm coupled with Artificial Neural Network
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      A model using the artificial neural networks and genetic algorithm technique is developed for obtaining optimum dimensions of the foundation length and protections of small hydraulic structures. The procedure involves optimizing an objective function comprising a weighted summation of the state variables. The decision variables considered in the optimization are the upstream and downstream cutoffs lengths and their angles of inclination, the foundation length, and the length of the downstream soil protection. These were obtained for a given maximum difference in head, depth of impervious layer and degree of anisotropy. The optimization carried out is subjected to constraints that ensure a safe structure aga

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Optics
Structural and optical properties of C60-ZnO thin films synthesized by spray pyrolysis technique with plasma treatment as antibacterial activity
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Spray pyrolysis technique was used to make Carbon60-Zinc oxide (C60-ZnO) thin films, and chemical, structural, antibacterial, and optical characterizations regarding such nanocomposite have been done prior to and following treatment. Fullerene peaks in C60-ZnO thin films are identical and appear at the same angles. Following the treatment of the plasma, the existence regarding fullerene peaks in the thin films investigated suggests that the crystallographic quality related to C60-ZnO thin films has enhanced. Following plasma treatment, field emission scanning electron microscopy (FESEM) images regarding a C60-ZnO thin film indicate that both zinc oxide and fullerene particles had shrunk in the size and have an even distribution. In addition

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Publication Date
Tue Jun 01 2021
Journal Name
Minar International Journal Of Applied Sciences And Technology
STRUCTURAL AND ELECTRICAL PROPERTIES OF (CDO)1-X (V2O5)X PREPARED BY PULSE LASER DEPOSITION TECHNIQUE FOR SOLAR CELL APPLICATIONS
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In this work ,pure and doped(CdO)thin films with different concentration of V2O5x (0.0, 0.05, 0.1 ) wt.% have been prepared on glass substrate at room temperature using Pulse Laser Deposition technique(PLD).The focused Nd:YAG laser beam at 800 mJ with a frequency second radiation at 1064 nm (pulse width 9 ns) repetition frequency (6 Hz), for 500 laser pulses incident on the target surface At first ,The pellets of (CdO)1-x(V2O5)x at different V2O5 contents were sintered to a temperature of 773K for one hours.Then films of (CdO)1-x(V2O5)x have been prepared.The structure of the thin films was examined by using (XRD) analysis..Hall effect has been measured in orded to know the type of conductivity, Finally the solar cell and the effici

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