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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 30 2022
Journal Name
Iraqi Journal Of Science
Quantum Mechanical Calculations and Electrochemical Study of Vibrational Frequencies, Energies in Some Flavonoids molecules
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      Quantum mechanical computations is conducted using DFT (Density Functional Theory) and PM3 (Parameterized Model 3), also, using DFT of (B3LYP) with a 6-311++G (d, p) with G09 application. These molecular three components include structure, electronic charge density and energetic characteristics of chosen phytomedicine compounds. The impact of functional groups on physical characteristics were studied using myricetin, linebacker, and flavone because of their chemical structures. For phytomedicine compounds, we utilized quantum mechanical simulations to estimate bond length, energy, vibration(vib.) modes, charge density and mechanical properties (cruelty, strength, stiffness, for the measurements of the lengths and energy of the

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Infrared, Mid infrared and UV-Visible spectra study Cobalt chloride CoCl2. 6H2O molecule
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IR, MIR, UV – Visible spectra have been studied for Cobalt chloride molecule (CoCl2. 6H2O) compound, In wide range spectra (40000 – 410) cm-1 specially MIR range. Assignment were achieved for the fundamental vibrational bands of (CoCl2 . 6H2O ) to symmetry stretching ?1 (?^+) Anti – symmetry stretching ?3(?^+), these bands are non-degenerate , and the bending band is ?2(?) is doubly degenerate thought they have activity in IR and Raman , which explain the weakness in symmetry of this molecule, the fundamental bands for the molecule are centered at the following wave numbers (615, 685, 795, 1115, 1340, 1375, 1616.35, 2091, 2386, 2410, 3364) cm-1 which are corresponding to wave lengths (16260, 14598, 12578, 8968, 7462, 7272, 6186,

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Publication Date
Tue Dec 06 2016
Journal Name
Chalcogenide Letters
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Mechanical and physical properties of carbon nano tubes with kevlar fiber reinforced with polyester resin
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In this research study Hardness (shore D), Water absorption,
Flexural, Impact Test, and Fracture Toughness of polymer nano
composites. The polymer nano composites based on unsaturated
polyester resin reinforced with Kevlar fibers (K.F). The samples are
attended by hand lay – up method according to (Rule mixture) for
various volume fractions of unsaturated polyester resin, fiber and
carbon nanotube. The polyester resin was matrix strengthened with
3% volume fraction from Kevlar fiber and (0.5%, 1%, 1.5%, 2%)
volume fractions of carbon nanotube. The water absorption, hardness
(shore D), flexural test, impact test and toughness fracture properties
were studied. Results showed that the water absorption increas

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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fabrication of Natural Gelcoats (Epoxy/ Pumpkin Peels Fibers) Composites with High Mechanical and Thermal Properties
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     Pumpkin waste powder was used as a coloring and strengthening filler in epoxy to prepare a natural gelcoat . The Pumpkin powder was mixed with different weight ratios (1, 2, 3, 4, 5, 6, 7, and 8%) to the epoxy matrix to select the best value of powder addition. The effect of the pumpkin particle size on the mechanical properties (impact, flexural, hardness, and wear loss) using two different sizes (2.5 and 1.25 microns) was studied. The impact strength increased from (10.09 KJ/ m2) for neat epoxy to (14.79 KJ/ m2) for epoxy with  1% of micron pumpkin fibers ( MPF) with particle size 2.5 micrometer and (14.21 KJ/ m2) for epoxy with 4% (1.25 MPF), flexural strength increased from (41.94 MPa) for n

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Publication Date
Sun Nov 01 2020
Journal Name
Iraqi Journal Of Laser
A Comparison between Er,Cr:YSGG 2780 nm Laser and Carbide Fissure Bur in Root-End resection
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Aim: The Aim of the study is to compare between Er,Cr:YSGG 2780 nm laser and carbide fissure bur in root-end resection regarding the morphological variations, temperature changes and the duration of resection process.

Settings and Design: 5 W, 25 Hz, 50% water, 80% air,25.47 J/cm2 .

Material and method: twenty-one extracted single rooted teeth endodontically were treated, twenty teeth were obturated and divided into two groups according to method of resection. Group 1 root-end resected using cross cut carbide bur while group 2 root-end resected using laser with MGG6 sapphire tip of 600 μm diameter. Temperature on external root surface and duration of resection were recor

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Publication Date
Sat Jul 02 2016
Journal Name
Iraqi Medical Journal
Screeing for Hepatitis ( HBs Ag) and Hepatitis C (HCV Ab) Among Dialysis Children.
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Publication Date
Sun Jan 12 2014
Journal Name
International Journal Of Current Engineering And Technology
The Effect of Sb Dopant and Annealing Temperature on the Structural and Optical Properties of GeSe Thin Films
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The pure and Sb doped GeSe thin films have been prepared by thermal flash evaporation technique. Both the structural and optical measurement were carried out for as deposited and annealed films at different annealing temperatures.XRD spectra revealed that the all films have one significant broad amorphous peak except for pure GeSe thin film which annealed at 573 K, it has sharp peak belong to orthorhombic structure nearly at 2θ=33o. The results of the optical studies showed that the optical transition is direct and indirect allowed. The energy gap in general increased with increasing annealing temperature and decreased with increase the ratio of Sb dopant. The optical parameters such as refractive index, extinction coefficient and real and

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Publication Date
Sat Dec 20 2014
Journal Name
International Journal Of Current Engineering And Technology
The Effect of Sb Dopant and Annealing Temperature on the Structural and Optical Properties of GeSe Thin Films
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The pure and Sb doped GeSe thin films have been prepared by thermal flash evaporation technique. Both the structural and optical measurement were carried out for as deposited and annealed films at different annealing temperatures.XRD spectra revealed that the all films have one significant broad amorphous peak except for pure GeSe thin film which annealed at 573 K, it has sharp peak belong to orthorhombic structure nearly at 2θ=33o . The results of the optical studies showed that the optical transition is direct and indirect allowed. The energy gap in general increased with increasing annealing temperature and decreased with increase the ratio of Sb dopant. The optical parameters such as refractive index, extinction coefficient and r

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Effect of annealing and chemical treatment on structural and optical properties of CuPcTs/PEDOT:PSS (BHJ Blend) thin films
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In this work, The effect of annealing treatment at different temperatures (373, 423 and 473) K and chemical treatment with talwen at different immersion time (40, 60 and 80) min on structural and optical properties of the bulk heterojunction (BHJ) blend copper phthalocyanine tetrasulfonic acid tetrasodium salt/poly dioxyethylenethienylene doped with polystyrenesulphonic acid (CuPcTs/PEDOT:PSS) thin films were investigated. The films were fabricated using spin coating technique. X-ray diffraction (XRD) measurements displayed only one peak at 2θ =4.5o corresponding to (001) direction which has dhkl larger than for standard CuPcTs. The dhkl increase then decrease with increasing annealing temperature and
the time of chemical treatment w

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