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.
In this research, we studied the structural and optical properties of In2O3 films which prepared by chemical spray pyrolysis method on the glass substrate heated 400 . The effect of annealing temperature 100 for one hour on theses properties are studied. The result of Xray diffraction showed the prepared films were polycrystalline and orientation was (222) before and after annealing, optical properties study for prepared films by using (UV-VIS-NIR) spectrophotometer in the wave length range (300-1100)nm, We found the transmission increases after annealing to 90%. Sensitivity measurement of In2O3 films for gas (CO) and optical detector showed that after annealing at temperature 100 .
Thin films of (CuO)x(ZnO)1-x composite were prepared by pulsed laser deposition technique and x ratio of 0≤ x ≤ 0.8 on clean corning glass substrate at room temperatures (RT) and annealed at 373 and 473K. The X-ray diffraction (XRD) analysis indicated that all prepared films have polycrystalline nature and the phase change from ZnO hexagonal wurtzite to CuO monoclinic structure with increasing x ratio. The deposited films were optically characterized by UV-VIS spectroscopy. The optical measurements showed that (CuO)x(ZnO)1-x films have direct energy gap. The energy band gaps of prepared thin films
In this work a study and calculation of the normal approach between two bodies,
spherical and rough flat surface, had been conducted by the aid of image processing
technique. Four kinds of metals of different work hardening index had been used as a
surface specimens and by capturing images of resolution of 0.006565 mm/pixel a good estimate of the normal approach may be obtained the compression tests had been done in strength of material laboratory in mechanical engineering department, a Monsanto tensometer had been used to conduct the indentation tests. A light section measuring equipment microscope BK 70x50 was used to calculate the surface parameters of the texture profile like standard deviation of asperity peak heights
In this work a study and calculation of the normal approach between two bodies, spherical and rough flat surface, had been conducted by the aid of image processing technique. Four kinds of metals of different work hardening index had been used as a surface specimens and by capturing images of resolution of 0.006565 mm/pixel a good estimate of the normal approach may be obtained the compression tests had been done in strength of material laboratory in mechanical engineering department, a Monsanto tensometer had been used to conduct the indentation tests.
A light section measuring equipment microscope BK 70x50 was used to calculate the surface parameters of the texture profile like standard deviation of asperity peak heights, centre lin
Free vibration behavior was developed under the ratio of critical buckling temperature of laminated composite thin plates with the general elastic boundary condition. The equations of motion were found based on classical laminated plate theory (CLPT) while the solution functions consists of trigonometric function and a continuous function that is added to guarantee the sufficient smoother of the so-named remaining displacement function at the boundaries, in this research, a modified Fourier series were used, a generalized procedure solution was developed using Ritz method combined with the imaginary spring technique. The influences of many design parameters such as angles of layers, aspect ratio, thickness ratio, and ratio of initial in-
... Show MoreThe nucleon momentum distributions (NMD) and elastic electron scattering form factors of the ground state for some 1f-2p-shell nuclei, such as 58Ni, 60Ni, 62Ni, and 64Ni
isotopes have been calculated in the framework of the coherent fluctuation model (CFM) and expressed in terms of the weight function lf(x)l2 . The weight function (fluctuation function) has been related to the nucleon density distribution (NDD) of the nuclei and determined from the theory and experiment. The NDD is derived from a simple method based on the use of the single particle wave functions of the harmonic oscillator potential and the occupation numbers of the states. The feature of the l
In this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between
... Show MoreElastic electron scattering form factors, charge density distributions and charge,neutron and matter root mean square (rms) radii for P24PMg, P28PSi and P32PS nuclei arestudied using the effect of occupation numbers. Single-particle radial wave functionsof harmonic-oscillators (HO) potential are used. In general, the results of elasticcharge form factors showed good agreement with experimental data. The occupationnumbers are taken to reproduce the quantities mentioned above. The inclusion ofoccupation numbers enhances the form factors to become closer to the data. For thecalculated charge density distributions, the results show good agreement withexperimental data except the fail to produce the hump in the central region for P28PSinucleus.
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