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

The building of Basrah University located in a rural area at Gramat Ali, its consist of seven colleges and very high number of students, lecturers ,and employers. Therefore, the intersections which leading to university building suffer congestion at morning peak hour (8-9) A.M and evening peak hour (2-3) P.M. In this study we collected the data in intersections which leading to university building at peak hour at same time, then we had analysis this data by using the highway capacity manual (HCM) and program (HCS). Also, we collected that data in University entries with classification of vehicles according to types and number of passengers at peak hour. Then we studied the number of proposals to riddance the congestion, such as the effe

Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

Current numerical research was devoted to investigating the effect of castellated steel beams without and with strengthening. The composite concrete asymmetrical double hot rolled steel channels bolted back to back to obtain a built-up I-shape form are used in this study. The top half part of the steel is smaller than the bottom half part, and the two parts were connected by bolting and welding. The ABAQUS/2019 program employed the same length and conditions of loading for four models: The first model is the reference without castellated and strengthening; the second model was castellated without strengthened; the third model was castellated and strengthened with reactive powder concrete encased in the

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

Porous Silicon (PSi) has been produced in this work by using Photochemical (PC) etching process by using a hydrofluoric acid (HF) solution. The irradiation has been achieved using quartz- tungsten halogen lamp. The influence of various irradiation times on the properties of PSi اmaterial such as layer thickness, etching rate and porosity was investigated in this work too.
The XRD has been studied to determine the crystal structure and the crystalline size of PSi material

(Sb₂S₃)_1-xSn_x thin films with different concentrations (0, 0.05 and
0.15) and thicknesses (300,500 and 700nm) have been deposited by
single source vacuum thermal evaporation onto glass substrates at
ambient temperature to study the effect of tin content, thickness and
on its structural morphology, and electrical properties. AFM study
revealed that microstructure parameters such as crystallite size, and
roughness found to depend upon deposition conditions. The DC
conductivity of the vacuum evaporated (Sb₂S₃)_1-x Sn_x thin films was
measured in the temperature range (293-473)K and was found to
increase on order of magnitude with