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 effect of heat treatment using different annealing temperatures on optical properties of bulk heterojunction blend (BHJ) Alq3: C60 thin films which are fabricated by the spin coating technique were investigated in this study. The films have been coated on a glass substrate with speed of 2000 rpm for one min and treated with different annealing temperature (373, 423 and 473) K under vacuum. The optical properties and the chemical bonds structure of blends as-deposited and heat treated have been studied by UV-Vis spectroscopic and Fourier Transform-Infra Red (FTIR) measurements respectively. The results of UV visible show that the optical energy gap decreasing with increasing the annealing temperature for the ratio (100:1) while decrea
... Show MoreUndoped and Iodine (I)–doped chrome oxide (Cr2O3)thin films have been prepared by chemical spray pyrolysis technique at substrate temperatures(773K) on glass substrate. Absorbance and transmittance spectra have been recorded as a function of wavelength in the range (340-800 nm) in order to study the optical properties such as reflectance, Energy gap of allowed direct transition, extinction coefficient refractive index, and dielectric constant in real and imagery parts all as a function of wavelength. It was found that all the investigated parameters affect by the doping ratios.
Nanostructure of chromium oxide (Cr2O3-NPs) with rhombohedral structure were successfully prepared by spray pyrolysis technique using Aqueous solution of Chromium (III) chloride CrCl3 as solution. The films were deposited on glass substrates heated to 450°C using X-ray diffraction (XRD) shows the nature of polycrystalline samples. The calculated lattice constant value for the grown Cr2O3 nanostructures is a = b = 4.959 Å & c = 13.594 Å and the average crystallize size (46.3-55.6) nm calculated from diffraction peaks, Spectral analysis revealed FTIR peak characteristic vibrations of Cr-O Extended and Two sharp peaks present at 630 and 578 cm-1 attributed to Cr-O “stretching
... Show MoreThe aim of this research is to study the optical properties of carbon-magnesium plasma resulting from arc discharge with explosive wire technique, where the energy gap of each of carbon and magnesium and the carbon-magnesium bond for three values of the wire exploding current (50,75,100 amperes) was studied. It was found that the energy gap for each of carbon and magnesium decreases with increasing the current, the X-ray diffraction of magnesium and the carbon-magnesium suspension was studied, and FTIR of the carbon-magnesium suspended carbon was studied for three values of the exploding current (50, 75, 100 amperes) and the type of bonds for carbon and magnesium was determined. To ob
Films of pure polystyrene (ps) and doped by bromothymol blue material with percentages(4%) prepared by using casting technique in room temperature , the absorption and transmission spectra has been recorded in the wavelength rang (200-900)nm and calculated refractive index , reflectivity, real and imaginary parts of dielectric constant and extinction coefficient . this study has been done by recording the absorption and transmission spectra by using spectrophotometer .
Aqueous root extract has been used to examine the green production of silver nanoparticles (AgNPs) by reducing the Ag+ ions in a silver nitrate solution. UV-Vis spectroscopy, X-ray diffraction, field emission scanning electron microscopy, and Fourier transform infrared spectroscopy (FTIR) were used to analyze the produced AgNPs. The AgNPs that were created had a maximum absorbance at 416 nm, were spherical in form, polydispersed in nature, and were 685 nm in size.The AgNPs demonstrated antibacterial efficacy against Escherichia coli and Staphylococcus. The dengue vector Aedes aegypti's second instar larvae were very susceptible to the AgNPs' powerful larvicidal action.
In this work, study the optical properties of composites consisting of poly Methyl Methacrylate and Berry Paper Mulberry. The samples of composites were prepared using casting method .The Berry Paper Mulberry (BPM) was added by different concentrations are (0, 2, 4 and 6)wt.%. The optical properties of composites have been studied in the wavelength range (200-800)nm. The absorption coefficient ,energy gap, refractive index, extinction coefficient and dielectric constants have been determined. The results show that the optical constants change with increase of BPM concentrations .
In this paper, a new method of selection variables is presented to select some essential variables from large datasets. The new model is a modified version of the Elastic Net model. The modified Elastic Net variable selection model has been summarized in an algorithm. It is applied for Leukemia dataset that has 3051 variables (genes) and 72 samples. In reality, working with this kind of dataset is not accessible due to its large size. The modified model is compared to some standard variable selection methods. Perfect classification is achieved by applying the modified Elastic Net model because it has the best performance. All the calculations that have been done for this paper are in
Cadmium sulphide CdS films with 200 nm have been prepared by thermal evaporation technique on glass substrate at substrate room temperature under vacuum of 10-5mbar.In this paper, the effect of Dielectric Barrier Discharge plasma on the optical properties of the CdS film. The prepared films were exposed to different time intervals (0, 3, 5, 8) min. For every sample, the Absorption A, absorption coefficient α , energy gap Eg ,extinction coefficient K and dielectric constant ε were studied. It is found that the energy gap were decreased with exposure time, and absorption , Absorption coefficient, refractive index, extinction coefficient, dielectric constant increased with time of exposure to the plasma. Our study conside
... Show More