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Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite

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 absorption, reflectivity, the real and imaginary components of the dielectric function, Loss function, reflective index, extinction coefficient were calculated. Thus, the current findings reveal that Pd–BaTiO3 is a promising composition to be synthesised experimentally for various optoelectronic applications. The predicted negative formation energies values of the inspected structures are indicating to exothermic formation process of such materials and more interestingly indicating also to the stability and possibility of synthesizing such materials experimentally.

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Publication Date
Tue Sep 29 2020
Journal Name
Iraqi Journal Of Science
Effects of MWCNTs on the Tensile Properties and Thermal Conductivity of BaTiO3 /Epoxy Nanocomposites

This research studied the effects of modified BaTiO3 (BT) nanoparticles with coupling agent γ-APS (0.5wt. %) on the tensile and thermal conductivity of epoxy nanocomposites with respect to content (0.25, 0.5, 0.75, 1, 3 and 5wt. %). Multiwall carbon nanotubes (MWCNTs) at different concentration (0.2, 0.4, 0.8 and 1 wt. %) were added to the BaTiO3/epoxy nanocomposites. The influence of MWCNTs on the tensile properties and thermal conductivity was investigated. The tensile strength and Young’s modulus of BaTiO3/epoxy nanocomposites film were increased at up to 3 wt. % of added BT, but  adding BT at more than 3 wt.% decreased the strength of epoxy. The tensile strength was increased with incre

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Publication Date
Wed Jul 29 2020
Journal Name
Iraqi Journal Of Science
Effect of Adding Coumarin Dye on Physical Properties of Blend (PC-PS) Film: Dye doped Blend polymer

Pure blend (PC-PS) and doped blend films with various volume ratio of Coumarin dye were prepared by using casting method. The absorption and transmission spectra for these films were measured using UV/VIS spectrometer technique in order to assessment the type of transition which was found to be indirect transition. The optical energy gap of pure PC was (4.24) eV, pure PS was (4.39) eV, Coumarin dye was (4.08) eV, and pure blend was (4.1) eV. After doping blend with Coumarin dye; the energy gap decreases by (0.06) eV in volume ratio (12) ml. The results showed that absorption coefficient and refractive index affects by doping. When adding the Coumarin dye to the pure blend with different concentrations (12, 24, 36, and 48) ml, the FTIR sp

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Publication Date
Sat Jun 01 2013
Journal Name
Int. J. Nanoelectronics And Materials
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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study the effect of CaCO3 nanoparticles on physical properties of biopolymer blend

Chitosan (CH) / Poly (1-vinylpyrrolidone-co-vinyl acetate) (PVP-co-VAc) blend (1:1) and nanocomposites reinforced with CaCO3 nanoparticles were prepared by solution casting method. FTIR analysis, tensile strength, Elongation, Young modulus, Thermal conductivity, water absorption and Antibacterial properties were studied for blend and nanocomposites. The tensile results show that the tensile strength and Young’s modulus of the nanocomposites were enhanced compared with polymer blend [CH/(PVP-co-VAc)] film. The mechanical properties of the polymer blend were improved by the addition of CaCO3 with significant increases in Young’s modulus (from 1787 MPa to ~7238 MPa) and tensile strength (from 47.87 MPa to 79.75 MPa). Strong interfacial

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Publication Date
Wed May 31 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Effect of MgO Addition on Some of Physical Properties of ZnO

    Different percents(1.0,2.5,5.0 and 10)wt%of MgO powders were added to ZnO powder to study their effects on the physical properties of ZnO.Density, porpsity and water absorption of ZnO were decreased as MgO weigth percentage content increased. The values of vickers hardneess have double values especially at 1.0 wt % of MgO.

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Publication Date
Fri Jan 11 2019
Journal Name
Iraqi Journal Of Physics
A study of the effect of nano materials on the physical properties of epoxy composites

This research studies the effect of addition of some nanoparticles
(MgO, CuO) and grain size (30,40nm) on some physical properties
(impact strength, hardness and thermal conductivity) for a matrix
blend of epoxy resin with SBR rubber. Hand –Lay up method was
used to prepare the samples. All samples were immersed in water for
9 weeks.
The Results showed decreased in the values of impact strength and
hardness but increased the coefficient of thermal conductivity.

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
study Of Optical Properties Of Copper-Doped Cds Thin Films

Thin films of CdS:Cu were deposited onto glass substrate temperature 400 °c. The optieal properties have been studied for Cds doped with (1,3, 8) wt% of Cu before and after Gamma irradiation. It was found that the irradiation caused an ( Frenkel defects) where the atom is displaced from its original site leaving vacancy and forming on interstitial atom. It was found the irradiation caused an absorption edge shifting towards long wavelength as a result of the increasing of Cu concentration.

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Publication Date
Thu Jun 01 2023
Journal Name
Optik
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Publication Date
Mon May 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of the Physical and Morphological Properties of Ceramic Insulator

In this investigation insulator ceramic body was prepared by using iraqi local materials, these are kaolin, silica sand glass, feldspar with weight percentage (45%,25%, 30%)respectively.  After the end of treating drying and milling of raw material mixing with different concentrations of sodium silicate(1%,0.7%,0.5%,0.2%,0.1%) while zinc oxide was added at fixed weight percentage.  A disc samples was prepared after compaction and then fired by sintering temperatures (1250, 1350)oC respectively.A surface morphology was studied by using optical microscope and measurements of apparent density and porosity was under taken to the sintered samples by using Archimedes method.The study showed that the microscopic images for samples sur

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Publication Date
Wed Mar 08 2023
Journal Name
Journal Of Wasit For Science And Medicine
Study on physical properties of nanostructured ZnO prepared by pulse laser deposition

Zinc Oxide thin film of 2 μm thickness has been grown on glass substrate by pulsed laser deposition technique at substrate temperature of 500 oC under the vacuum pressure of 8×10-2 mbar. The optical properties concerning the absorption, and transmission spectra were studied for the prepared thin film. From the transmission spectra, the optical gap and linear refractive index of the ZnO thin film was determined. The structure of the ZnO thin film was tested with X-Ray diffraction and it was formed to be a polycrystalline with many peaks.

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