This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentally. The elastic stiffness coefficients of MoN in hexagonal structure revealed that it is stable elastically; in contrast to the cubic structure. The temperature dependence on the bulk modulus is more profound on the dense cubic phase than on the hexagonal phase. Overall, the two considered structures of molybdenum nitride display very minimal harmonic effects, evidenced by the slight variation of thermal and mechanical properties with the increase of pressure and temperature. The optical conductivity of both phases near a zero photon energy coincides well with their metallic character inferred by their corresponding DOS curves. It is expected that the thermo-elastic properties of saturated molybdenum nitrides reported in this study will aid in the continuous pursuit to enhance their catalytic and mechanical utilizations.
The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct
... Show MoreUltrasonic pulse echo measurements on porous alumina as ceramic
material with porosities ranging from (20-40)% showed effect of volume
fraction of porosity on both thermal and elastic properties. A quadratic relationships, by using a least squares method, is deduced for the dependence of the shear velocity, longitudinal velocity, shear modulus, Young's modulus, bulk modulus, Poisson 's ratio, Debye temperature, specific heat, and thermal conductivity on the total porosity. By these relationships, the thermal and elastic properties results of pore-free alumina were calculated. The elastic properties results of
... Show MoreRate of penetration plays a vital role in field development process because the drilling operation is expensive and include the cost of equipment and materials used during the penetration of rock and efforts of the crew in order to complete the well without major problems. It’s important to finish the well as soon as possible to reduce the expenditures. So, knowing the rate of penetration in the area that is going to be drilled will help in speculation of the cost and that will lead to optimize drilling outgoings. In this research, an intelligent model was built using artificial intelligence to achieve this goal. The model was built using adaptive neuro fuzzy inference system to predict the rate of penetration in
... Show MoreSilver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2
... Show MorePulsed laser ablation in liquid (PLAL) technique can produce high purity nanoparticles, it is a top-down physical method based on the principle of dividing metal ion bulk precursors into metal atoms, this method was used in this work to synthesis cobalt nanoparticals (CoPNs) with the use of Nd: YAG laser with two wavelengths (355 nm) and (532 nm) at energies (500 mJ) and (600 mJ) respectively, with number of pulses (1000,1100, 1200, 1300, and 1400) for each wavelength. The properties of the prepared nanoparticles were studied by UV-Vis, XRD, SEM with EDX, AFM, and FTIR analysis and then its antibacterial activity was studied by applying it on two types of bacteria with gram-positive (Staphylococcus aureus, Streptococc
... Show MoreThe effect of annealing on the structural and optical properties of Antimony trisulfide (Sb2S3) is investigated. Sb2S3 powder is vaporized on clean glass substrates at room temperature under high vacuum pressure to form thin films. The structural research was done with the aid of X-ray diffraction (XRD) and atomic force microscopy (AFM). The amorphous to the polycrystalline transformation of these thin films was shown by X-ray diffraction analysis after thermal annealing. These films' morphology is explained. The absorption coefficient and optical energy gap of the investigated films are calculated using transmission spectra. Both samples have strong absorption in the visible spectrum, according to UV-visible absorption spectra. The optical
... Show MoreCadmium Oxide and Bi doped Cadmium Oxide thin films are prepared by using the chemical spray pyrolysis technique a glass substrate at a temperature of (400?C) with volumetric concentration (2,4)%. The thickness of all prepared films is about (400±20) nm. Transmittance and Absorbance spectra are recorded in the wave length ranged (400-800) nm. The nature of electronic transitions is determined, it is found out that these films have directly allowed transition with an optical energy gap of (2.37( eV for CdO and ) 2.59, 2.62) eV for (2% ,4%) Bi doped CdO respectively. The optical constants have been evaluated before and after doping.
In this work, the effect of atomic ratio on structural and optical properties of SnO2/In2O3 thin films prepared by pulsed laser deposition technique under vacuum and annealed at 573K in air has been studied. Atomic ratios from 0 to 100% have been used. X-ray diffraction analysis has been utilized to study the effect of atomic ratios on the phase change using XRD analyzer and the crystalline size and the lattice strain using Williamson-Hall relationship. It has been found that the ratio of 50% has the lowest crystallite size, which corresponds to the highest strain in the lattice. The energy gap has increased as the atomic ratio of indium oxide increased.
Linear and nonlinear optical properties of epoxy/ Al2O3 nanocomposites system were studied for epoxy neat and (0.5, 1.5, 3, and 5) % Al2O3 nanocomposites.The band gap of epoxy and its nanocomposites was obtained at these weight ratios. Nonlinear optical properties experiments were performed using Q-switched Nd:YAG laser z-scan system.These experiments were carried out for different parameters: wavelengths (1064 nm and 532 nm), laser intensities (0.530, 0.679, and 0.772) GW/cm2 and weight ratio of Al2O3 nanocomposites. The results showed that the band gaps were decreased with increasing the weight ratio of nanoalumina except at 5wt% and the nonlinear refractive index coefficient is directly proportional to the incident intensities while o
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