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Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Tue Sep 12 2017
Journal Name
Nuclear Science And Techniques
Investigating the influence of gamma ray energies and steel fiber on attenuation properties of reactive powder concrete
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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
The Effect of Laser And Thermal Treatment on the Hardness and Adhesion Force on the Cermet Coating By Thermal Spray Technique
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Ceramic coating compose from a ceramic mixture (MgO, Al2O3) and metall (Al-Ni) were produced by Thermal Spray Technique. The mixed ratio of used materials Al:Ni (50%) and 40% of Al2O3 and 10% MgO. This mixture was spray on a stainless steel substrate of type (316 L) by using thermal spray with flame method and at spraying distances (8, 12, 16 and 20) cm, then the prepared films were treated by laser and thermal treatment. After that performing a hardness and adhesion tests were eximined. The present study shows that the best value of the thermal treatment is 1000 ℃ for 30 mint; the optimum spray distance is 12 cm and most suitable laser is 500 mJ where the microscopic and mechanical character

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Influence of substrate temperature on structural and optical properties of SnO2 films
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Tin Oxide (SnO2) films have been deposited by spray pyrolysis technique at different substrate temperatures. The effects of substrate temperature on the structural, optical and electrical properties of SnO2 films have been investigated. The XRD result shows a polycrystalline structure for SnO2 films at substrate temperature of 673K. The thickness of the deposited film was of the order of 200 nm measured by Toulansky method. The energy gap increases from 2.58eV to 3.59 eV when substrate temperature increases from 473K to 673K .Electrical conductivity is 4.8*10-7(.cm)-1 for sample deposited at 473K while it increases to 8.7*10-3 when the film is deposited at 673K

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Publication Date
Wed Oct 28 2020
Journal Name
International Journal Of Agricultural And Statistical Sciences 16
Effect of nano-fertilizers and amino acids on the growth and yield of broccoli
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Publication Date
Wed Sep 01 2010
Journal Name
Materials & Design
Influence of glass addition and sintering temperature on the structure, mechanical properties and dielectric strength of high-voltage insulators
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Publication Date
Thu Jan 16 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Effect of Addition of Composite Polyamide Micro Particles and Silicone Dioxide NanoParticle on Some Mechanical Properties of Room Temperature Vulcanized Maxillofacial Silicone Elastomer Before and after Artificial Aging
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Background: The most common reason for re-making a maxillofacial prosthesis is the degradation of the mechanical properties of the silicone. Aim of this study: To assess some mechanical properties of VST-50F maxillofacial silicone reinforced with a composite of silicon dioxide nanoparticle and polyamide-6 microparticle before and after artificial aging. Material and Method: Preparing 240 samples tested for tear strength, tensile strength and elongation percentage, hardness, and roughness before and after aging. The Silicon dioxide was added in concentrations of 1% by weight and Polyamide-6 in the concentration of 0.25% and 0.5% by weight to the VST-50F RTV maxillofacial silicone. The one-way ANOVA and post hoc tests were used for inferentia

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Publication Date
Tue Apr 09 2013
Journal Name
Chemistry And Materials Research
Hydrogen Bonds Effects on the Electrical Properties of Pectin/Pva Graphene Nanocomposites
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Electrical properties were studied for Pectin/PVA graphene composites films and the effect of aqueous interaction on their properties. The conductivity and the dielectric constant of this composite are important because Polysaccharide like pectin is increasingly being used in biomedical applications and as nanoparticles coating materials. The Dielectric and conductivity of composite films were compared in dry and wet condition the differences in the results were attributed to the water molecules and the hydrogen bond which connect the three composite compounds (Pectin, PVA and Graphene) together. These connections were allowed the hydrogen and hydroxyl group’s migrations in the composite super molecules. On the other hand, graphene was pr

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Publication Date
Sat Jun 01 2024
Journal Name
Computational Condensed Matter
Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite
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This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
The effects of laser intensities on nonlinear properties for Ag nanoparticles colloid
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A huge potential from researchers was presented for enhancing the nonlinear optical response for materials that interacts by light. In this work, we study the nonlinear optical response for chemically prepared nano- fluid of silver nanoparticles in de-ionized water with TSC (Tri-sodium citrate) protecting agent. By the means of self-defocusing technique and under CW 473 nm blue laser, the reflected diffraction pattern were observed and recorded by CCD camera. The results demonstrate that, the Ag nano-fluid shows a good third order nonlinear response and the magnitude of the nonlinear refractive index was in the order of 10−7 cm2/W. We determine the maximum change of the nonlinear refractive index and the related phase shift for the mat

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