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.
The aim of this work is to produce samples from Iraqi raw materials like Husyniat Bauxite (raw and burnt) and to study the effect of some additives like white Doekhla kaolin clays and alumina on that material properties were using sodium silica as a binding material. Five mixtures were prepared from Bauxite (raw and burnt) and kaolin clays, with an additive of (40) ml from sodium silica and alumina of (2.5, 5, 7.5,10 wt %) percentage as a binding material. the size grading was through sieving. The formation of all specimens was conducted by a measured gradually semi-dry pressing method under a compression force of (10) Tons and humidity ratio ranging from (5-10) % from mixture weight. Drying all specimens was done and then they were burn
... Show MoreFunctionally graded materials (FGMs), with ceramic –ceramic constituents are fabricated using powder technology techniques. In this work three different sets of FGMs samples were designed in to 3 layers, 5 layers and 7 layers. The ceramic constituents were represented by hard ferrite (Barium ferrite) and soft ferrite (lithium ferrite). All samples sintered at constant temperature at 1100oC for 2 hrs. and characterized by FESEM. Some physical properties were measured for fabricated FGMs include apparent density, bulk density, porosity, shrinkage and hardness. The results indicated that the density increase with the increase the number of layer. Lateral shrinkage is one of the important parameter f
... Show MoreUnsaturated polyester was used as a matrix which was filled with different percentages of cobalt ferrite using hand lay-up method. Cobalt ferrite was synthesized using solid state ceramic method with reagent of CoO and Fe2O3. Mechanical properties such tensile strength, Young's modulus and shore D hardness of the composite have been studied. All these properties have increased by 10% with increasing cobalt ferrite contents. Also the thermal properties such thermal conductivity and specific heat capacity are highly increased as the ferrite content increased, while the thermal diffusivity increased by 22 %. On the other hand dielectric strength of composite has been measured which increased by 50% by increasing the cobalt ferrite content.&
... Show MoreEngineered geopolymer composite (EGC) is a high-performance material with enhanced mechanical and durability capabilities. Ground granulated blast furnace slag (GGBFS) and silica fume (SF) are common binder materials in producing EGC. However, due to the scarcity and high cost of these materials in some countries, sustainable alternatives are needed. This research focused on producing eco-friendly EGC made of cheaper and more common pozzolanic waste materials that are rich in aluminum and silicon. Rice husk ash (RHA), granite waste powder (GWP), and volcanic pumice powder (VPP) were used as partial substitutions (10–50%) of GGBFS in EGC. The effects of these wastes on workability, unit weight, compressive strength, tensile strengt
... Show MoreBackground: Polymethylmethacrylate (PMMA) has relatively unsatisfactory mechanical properties such as low flexural strength and impact strength also dimensional instability. Material and method: Zirconium silicate nanoparticles were coated with a layer of trimethoxysilylpropylmethacrylate (TMSPM) before sonication in monomer (MMA) with the percentages 1% and 1.5% by weight then mixed with powder using conventional procedure, (150) samples were prepared and divided into three groups, each group consisted of (50) samples, the first group prepared from PMMA without addition (control), another group with the addition of 1% wt Zrsio4 nanoparticles (experimental) and the third one with 1.5% wt Zrsio4 nanoparticles (experimental). Each group
... Show MoreBackground: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirements. Midline fracture; poor thermal conductivity and water sorption, are common problem in this material. The purpose of this study was to evaluate the effect of addition of surface treated Aluminum oxide nano fillers on some properties of heat cured (PMMA). Materials and methods: In addition to controlled group of heat cured PMMA the silanized (Al2O3) nanoparticles was added to PMMA powder by weight in three different percentages 1wt%, 2wt% and 3wt%, mixed by probe ultra-sonication machine. 200 specimens were constructed and divided into 5 groups according to the test (e
... Show Moremixtures of cyclohexane + n-decane and cyclohexane + 1-pentanol have been measured at 298.15, 308.15, 318.15, and 328.15 K over the whole mole fraction range. From these results, excess molar volumes, VE , have been calculated and fitted to the Flory equations. The VE values are negative and positive over the whole mole fraction range and at all temperatures. The excess refractive indices nE and excess viscosities ?E have been calculated from experimental refractive indices and viscosity measurements at different temperature and fitted to the mixing rules equations and Heric – Coursey equation respectively to predict theoretical refractive indices, we found good agreement between them for binary mixtures in this study. The variation of th
... Show More