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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
Wed Sep 21 2022
Journal Name
Journal Of Thermoplastic Composite Materials
Enhancement of thermal characteristics of flexible poly(vinyl chloride) for automotive applications by using environmentally friendly heavy metal-free modifier
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This work intends to develop an effective heavy metal-free modifier having properties comparable to traditional stabilizers and flame retardants, simultaneously being environmentally friendly and may be superior in many aspects. The important requirement focused on is: how to increase thermal stability and flame retardancy of flexible poly(vinyl chloride). Due to the typical materials now used with poly(vinyl chloride), which increases health and environmental concerns, utilizing a novel heavy metal-free additive will make poly(vinyl chloride) substantially safer. We have used an artificial silicate for this aim, which proved to be an efficient flame retardant and surprisingly showed excellent heat stabilizing effect. Thermal stabi

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Publication Date
Mon Apr 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fabrication of Photodetector and Study of Its Structural and Optical Properties of Cadmium Oxide Thin Films Prepared by Vacuum Thermal Evaporation Method
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     The fabricated Photodetector n-CdO /-Si factory thin films Altboukaraharara spatial silicon multi- crystallization of the type (n-Type) the deposition of a thin film of cadmium and at room temperature (300K) and thickness (300 ± 20nm) and the time of deposition (1.25sec) was antioxidant thin films cadmium (Cd) record temperature (673k) for one hour to the presence of air and calculated energy gap optical transitions electronic direct ( allowed ) a function of the absorption coefficient and permeability and reflectivity by recording the spectrum absorbance and permeability of the membrane record within the wavelengths (300 1100nm). was used several the bias ranged between 1-5 Volts. The results showed that this

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Publication Date
Sat Mar 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of Mechanical and Thermal Behavior for Epoxy Reinforced by Fibers
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In this study, epoxy was used as a matrix for composite materials, with E-glass fiber, jute and PVC fiber which was woven roving fiber, as reinforcement with volume fraction (Vf= 30%). There are two of prepared types of epoxy non reinforced, epoxy reinforced with E-glass, jute and PVC fibers including study of mechanical tests (Impact test, Bending test) different temperature and thermal conductivity and calculating the temperatures coefficient at different temperature. Results show that elastic modulus at rate values decrease to the increase of temperature and the impact strength, impact energy and thermal conductivity increase with increase temperature.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
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The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Tue May 01 2012
Journal Name
Iraqi Journal Of Physics
Structural and electrical properties of tellurium thin films prepared by vacuum thermal deposition
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Thin films of highly pure (99.999%) Tellurium was prepared by high vacuum technique (5*10-5torr), on glass substrates .Thin films have thickness 0.6m was evaporated by thermal evaporation technique. The film deposited was annealed for one hour in vacuum of (5*10-4torr) at 373 and 423 K. Structural and electrical properties of the films are studies. The x-ray diffraction of the film represents a poly-crystalline nature in room temperature and annealed film but all films having different grain sizes. The d.c. electrical properties have been studied at low and at relatively high temperatures and show that the conductivity decreases with increasing temperature at all range of temperature. Two types of conduction mechanisms were found to d

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Publication Date
Tue May 01 2012
Journal Name
Iraqi Journal Of Physics
Structural and optical properties of BaTiO3 thin films prepared by pulsed laser deposition
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BaTiO3 thin films have been deposited on Si (111) and glass substrates by using pulsed laser deposition technique. The films were characterized by using X-ray diffraction, atomic force microscope and optical transmission spectra. The films growth on Si after annealing at 873K showed a polycrystalline nature, and exhibited tetragonal structure, while on glass substrate no growth was noticed at that temperature. UV-VIS transmittance measurements showed that the films are highly transparent in the visible wavelength region and near-infrared region for sample annealing on glass substrate. The optical gap of the film were calculated from the curve of absorption coefficient (αhν) 2 vs. hν and was found tobe 3.6 eV at substrate temperature 5

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Effect of Doping by Sr on the Structural, Mechanical and Electrical Characterization of La1Ba1-xSrx Ca2Cu4O8.5+δ
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       The Sr doped La1Ba1-xSrx Ca2Cu4O8.5+δ samples with 0 ≤ x ≤ 0.3 had been prepared using the solid state reaction. The samples were claimed at 800°C for 3hr, palletized and sintered at 860°C for 20hr in air . Dielectric constant and loss by means of capacitance have been investigated with frequencies in the range of 1kHZ to 1MHZ for our samples at room temperature. Also, Shore hardness has been measured. The dielectric constant and loss decrease slightly with the increase of frequency for all compounds. Additionally, the partial substitution of Sr+2 into Ba+2 sites never have effect on the dielectric properties. X-ray diffraction (XRD) analysis showed a tetragonal structure and the

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Publication Date
Fri May 01 2015
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Study the Effect of Irradiation on Structural and Optical Properties of (CdO) Thin Films that Prepared by Spray Pyrolysis
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In this research, the study effect of irradiation on structural and optical properties of thin film (CdO) by spray pyrolysis method, which deposited on glasses substrates at a thickness of (350±20)nm , The flow rate of solution was 5 ml/min and the substrate temperature was held constant at 400˚C.The investigation of (XRD) indicates that the (CdO) films are polycrystalline and type of cubic. The results of the measuring of each sample from grain size, micro strain, dislocation density and number of crystals the grain size decreasing after irradiation with gamma ray from(27.41, 26.29 ,23.63)nm . The absorbance and transmittance spectra have been recorded in the wavelength range (300-1100) nm in order to study the optical properties. the op

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Effect of Irradiation on Structural and Optical Properties of (CdO) Thin Films that Prepared by Spray Pyrolysis
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In this research, the study effect of irradiation on structural and optical properties of thin film (CdO) by spray pyrolysis method, which deposited on glasses substrates at a thickness of (350±20)nm , The flow rate of solution was 5 ml/min and the substrate temperature was held constant at 400˚C.The investigation of (XRD) indicates that the (CdO) films are polycrystalline and type of cubic. The results of the measuring of each sample from grain size, micro strain, dislocation density and number of crystals the grain size decreasing after irradiation with gamma ray from(27.41, 26.29 ,23.63)nm . The absorbance and transmittance spectra have been recorded in the wavelength range (300-1100) nm in order to study the optical properties.

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Publication Date
Thu Nov 30 2023
Journal Name
Iraqi Journal Of Science
Study of Optical, Structural and Morphology Properties of Tin Oxide Nanoparticles by Pulse Laser Ablation and its Effect on Bacteria Staphylococcus aureus
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     Tin oxide (Sn) nanoparticles were prepared by pulsed laser ablation (PLA) method at different laser energies (400-700mJ). (UV, XRD, AFM, SEM, EDS) methods were employed to determine the properties of nanomaterials. The optical properties showed that the energy gap decreased with increasing laser power; the structural properties showed the relationship between density and angle; Miller's coefficients for net angles were determined and the morphology properties showed the element's surface shape and surface roughness. Also, Tin oxide nanoparticles with added to Staphylococcus aureus bacteria isolated from the ear and cultured by striking method on nutrient agar to know the effect of tin oxide nanoparticles on the growth o

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