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.
In this paper, mesoscale modeling is performed to simulate and understand fracture behavior of two concrete composites: cement and asphalt concrete using disk-shaped compact tension (DCT) tests. Mesoscale models are used as alternative to macroscale models to obtain better realistic behavior of composite and heterogeneous materials such as cement and asphalt concrete. In mesoscale models, aggregate and matrix are represented as distinct materials and each material has its characteristic properties. Disk-shaped compact tension test is used to obtain tensile strength and fracture energy of materials. This test can be used as a better alternative to other tests such as three points bending tests because it is more convenient for both field and
... Show MorePhysical model tests were simulated non-aqueous phase liquid (NAPL) spill in two-dimensional
domain above the water table. Four laboratory experiments were carried out in the sand-filled
tank. The evolution of the plume was observed through the transparent side of this tank and the
contaminant front was traced at appropriate intervals. The materials used in these experiments
were Al-Najaf sand as a porous medium and kerosene as contaminant.
The results of the experiments showed that after kerosene spreading comes to a halt (ceased) in
the homogeneous sand, the bulk of this contaminant is contained within a pancake-shaped lens
situated on top of the capillary fringe.
The most significant function in oil exploration is determining the reservoir facies, which are based mostly on the primary features of rocks. Porosity, water saturation, and shale volume as well as sonic log and Bulk density are the types of input data utilized in Interactive Petrophysics software to compute rock facies. These data are used to create 15 clusters and four groups of rock facies. Furthermore, the accurate matching between core and well-log data is established by the neural network technique. In the current study, to evaluate the applicability of the cluster analysis approach, the result of rock facies from 29 wells derived from cluster analysis were utilized to redistribute the petrophysical properties for six units of Mishri
... Show MoreThe aim of this paper is to investigate the effects of Nd:YAG laser shock processing (LSP) on micro-hardness and surface roughness of 86400Cu-Zn alloy. X-ray fluorescence technique was used to analyze the chemical composition of this alloy. LSP treatment was performed with a Q-switched Nd: YAG laser with a wavelength of 1064 nm. The results show that laser shock processing can significantly increase. The micro-hardness and surface roughness of the LSP-treated sample. Vickers diamond indenter was used to measure the micro-hardness of all samples with different laser pulse energy and the different number of laser pulses. It is found that the metal hardness can be significantly increased to more than 80% by increasing the laser energy and t
... Show MoreAdvanced strategies for production forecasting, operational optimization, and decision-making enhancement have been employed through reservoir management and machine learning (ML) techniques. A hybrid model is established to predict future gas output in a gas reservoir through historical production data, including reservoir pressure, cumulative gas production, and cumulative water production for 67 months. The procedure starts with data preprocessing and applies seasonal exponential smoothing (SES) to capture seasonality and trends in production data, while an Artificial Neural Network (ANN) captures complicated spatiotemporal connections. The history replication in the models is quantified for accuracy through metric keys such as m
... Show MoreAcid treatment is a widely used stimulation technique in the petroleum industry. Matrix acidizing is regarded as an effective and efficient acidizing technique for carbonate formations that leads to increase the fracture propagation, repair formation damage, and increase the permeability of carbonate rocks. Generally, the injected acid dissolves into the rock minerals and generates wormholes that modify the rock structure and enhance hydrocarbon production. However, one of the key issues is the associated degradation in the mechanical properties of carbonate rocks caused by the generated wormholes, which may significantly reduce the elastic properties and hardness of rocks. There have been several experimental and simulation studies regardi
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