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.
This research deals with study of the effect of additives on rheological properties (yield point, plastic viscosity ,and apparent viscosity) of emulsions. Twenty seven emulsion samples were prepared; all emulsions in this investigation are invert emulsions when water droplets are dispersed in diesel oil. The resulting emulsions are called water-in-oil (W/O) emulsions. The rheological properties of these emulsions were investigated using a couett coaxial cylinder rotational viscometer (Fann-VG model 35 A), by measuring shear stress versus shear rate. It was found that the effect of additives on rheological properties of emulsions as follow: the increase in the concentration of asphaltic material tends to increase the rheological propertie
... Show MoreThe research’s main goal is to investigate the effects of using magnetic water in concrete mixes with regard to various mechanical properties such as compressive, flexural, and splitting tensile strength. The concrete mix investigated was designed to attain a specified cylinder compressive strength (30 MPa), with mix proportions of 1:1.8:2.68 cement to sand to crushed aggregate. The cement content was about 380 kg/m3, with a w/c ratio equal to 0.54, sand content of about 685 kg/m3, and gravel content of about 1,020 kg/m3. Magnetic water was prepared via passing ordinary water throughout a magnetic field with a magnetic intensity of 9,000 Gauss. The strength test
Porcelain is one of the most important ceramic materials with a wide range of traditional and technical applications. Since most mixtures of porcelain have a high sintering temperature, bentonite has been added in this research to improve the characteristics of sintering and burning. The porcelain mixture consisted of the following Iraqi raw materials: 30% wt kaolin, 30 wt% non-plastic clay (grog), 10% wt sodium feldspar, 10 wt% potassium feldspar and 20 wt% flint. After the mechanical mixing process and transfer the powder mixture to the slurry by adding distilled water, then different weight percentage of the sodium bentonite(0, 2.5, 5, 7.5 and 10) wt% was added. The specimens were prepared by using the solid casting m
... Show MoreAlginate from Large brown seaweeds act as natural polymer has been investigated as polymer and has been added to concrete in different percentages ( 0% , 0.5% , 1% and 1.5% ) by the cement weight and the study show the effect of using alginate biopolymer admixtures on some of the fresh properties of the concrete (slump & the density fresh) also in the hardened state ( Compressive strength , Splitting tensile strength and Flexural strength ) at 28 days. The mix proportion was (1:2.26:2.26) (cement: sand: gravel) respectively and at constant w/c equal to 0.47. The results indicate that the use of alginate as a percent of the cement weight possess a positive effect on fresh properties of co
... Show MoreWhen searching for an answer to the following question: What are the reasons for the reluctance of female physical education teachers in secondary schools to referee sports competitions according to the variable of years of service? It was found that the research aimed to reveal the differences between the opinions of the research sample of physical education teachers in secondary schools (girls) about refereeing sports competitions according to the variable of years of service. To achieve the research goal, it is assumed that there are significant differences between the average opinions of the research sample of female teachers and their reluctance and the reasons for the differences in the practice of refereeing sports competitions accor
... Show MoreThe major aim of this research is study the effect of the type of lightweight aggregate (Porcelinite and Thermostone), type and ratio of the pozzolanic material(SF and HRM) and the use of different ratios of w/cm ratio(0.32 and 0.35) on the properties of SCLWC in the fresh and hardened state. SF and HRM are used in three percentage 5%,10%, and 15% as a partial replacement by weight of
cement for all types of SCLWC. The requirements of self-compatibility for SCC are fulfilled by using the high performance superplasticizer (G51) at 1.2liter per 100 kg of cement. The values of air dry density and compressive strength at age of 28 days within the limits of structural lightweight concrete. The air dry density and compressive strength at a
In the present work the Buildup factor for gamma rays were studied in shields from epoxy reinforced by lead powder and by aluminum powder, for NaI(Tl) scintillation detector size ( ×? ), using two radioactive sources (Co-60 and Cs-137). The shields which are used (epoxy reinforced by lead powder with concentration (10-60)% and epoxy reinforced by aluminum powder with concentration (10-50)% by thick (6mm) and epoxy reinforced by lead powder with concentration (50%) with thick (2,4,6,8,10)mm. The experimental results show that: The linear absorption factor and Buildup factor increase with increase the concentration for the powders which used in reinforcement and high for aluminum powder than the lead powder and decrease with inc
... Show MorePhysical adsorption by nitrogen gas was studied on seven commercial platinum reforming catalysts (RG-402, RG-412, RG-432, RG-451, RG 422,RG-482, PS-10), four prepared platinum catalysts (0.1%Pt/alumina, 0.2 %Pt/alumina, 0.45 %Pt/alumina and 0.55% Pt/alumina), and -alumina support. Physical adsorption was carried out by using Accelerated Surface Area and Porosimetry (ASAP 2400 device) at 77 K . The results indicate that the surface area in genaral decreases with increasing platinum percentage, high platinum loaded (0.45% and 0.55%) it was found that the percent increasing in surface area was lower than those obtained for low platinum loaded catalysts , and at very higher platinum loading 0.6 %Pt , some reduction in surface area was
... Show MoreThe 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.