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.
This contribution investigates the effect of the addition of the Hubbard U parameter on the electronic structural and mechanical properties of cubic (C-type) lanthanide sesquioxides (Ln2O3). Calculated Bader's charges confirm the ionic character of Lnsingle bondO bonds in the C-type Ln2O3. Estimated structural parameters (i.e., lattice constants) coincide with analogous experimental values. The calculated band gaps energies at the Ueff of 5 eV for these compounds exhibit a non-metallic character and Ueff of 6.5 eV reproduces the analogous experimental band gap of cerium sesquioxide Ce2O3. We have thoroughly investigated the effect of the O/Ce ratios and the effect of hafnium (Hf) and zirconium (Zr) dopants on the reduction energies of C
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Motivated by the vital role played by transition metal nitride (TMN) composites in various industrial applications, the current study reports electronic properties, thermodynamic stability phase diagram, and vacancy formation energies of the plausible surfaces of NiAs and WC-type structures of δ3-MoN and δ-WN hexagonal phases, respectively. Low miller indices of various surface terminations of δ3-MoN and δ-WN namely, (100), (110), (111), and (001) have been considered. Initial cleaving of δ3-MoN bulk unit cell offers separate Mo and N terminations signified as δ3-MoN (100): Mo, δ3-MoN(100):N, δ3-MoN(111):Mo, δ3-MoN(111):Mo, and δ3-MoN(001):Mo. However, the (110) plane reveals mix-truncated with both molybdenum and nitrogen atoms i
... Show MoreIn the present study a new synthesis method has been introduced for the decoration of platinum(Pt) on the functionalized graphene nanoplatelet (GNP) and also highlighted the preparation method of nanofluids. GNP–Pt uniform nanocomposite was produced from a simple chemical reaction procedure, which included acid treatment for functionalization of GNP. The surface characterization was performed by various techniques such as XRD, FESEMand TEM. The effective thermal conductivity, density, viscosity, specific heat capacity and stability of functionalized GNP–Pt water based nanofluids were investigated in different instruments. The GNP–Pt hybrid nanofluids were prepared by dispersing the nanocomposite in base fluid without adding any surfac
... Show MoreThe mechanical properties of fiber-reinforced-polymer (FRP)
composites are dependent on the type amount, and orientation of fiber that is selected for a particular service. There are many commercially available reinforcement forms to meet the design requirements of the user. The ability of failure in the fiber architecture allows for optimized performance of a product that saves both weight and cost ( 12).
A modem technology is adopted to produce fibers (glass, kevelar,
and carbon) reinforced composite by using unsaturated polyester, where different volume fraction of these fibers are used (0, 0.2, 0.4, 0.6, 0.8, I)
reinfor
... Show MoreIn this research the hard chromium electroplating process, which is one of the common methods of overlay coating was used, by using chromium acid as source of chromium and sulphuric acid as catalyst since the ratio between chromic acid and sulphuric acid is (100 : 1) consequently. Plating process was made by applying current of density (40 Amp / dm2) and the range of solution temperature was (50 – 55oC) with different time periods (1-5 hr). A low carbon steel type (Ck15) was used as substrate for hard chromium electroplating. Solid carburization was carried out for hard chromium plating specimen at temperature (925oC) with time duration (2 hr) to be followed with quenching and tempering
... Show MoreVanadium dioxide nanofilms are one of the most essential materials in electronic applications like smart windows. Therefore, studying and understanding the optical properties of such films is crucial to modify the parameters that control these properties. To this end, this work focuses on investigating the opacity as a function of the energy directed at the nanofilms with different thicknesses(1–100) nm. Effective mediator theories(EMTs), which are considered as the application of Bruggeman’s formalism and the Looyenga mixing rule, have been used to estimate the dielectric constant of VO2 nanofilms. The results show different opacity behaviors at different wavelength ranges(ultraviolet, visible, and infrared). The results depict that th
... Show MoreThin films of tin sulfide (SnS) were prepared by thermal evaporation technique on glass substrates, with thickness in the range of 100, 200 and 300nm and their physical properties were studied with appropriate techniques. The phase of the synthesized thin films was confirmed by X-ray diffraction analysis. Further, the crystallite size was calculated by Scherer formula and found to increase from 58 to 79 nm with increase of thickness. The obtained results were discussed in view of testing the suitability of SnS film as an absorber for the fabrication of low-cost and non toxic solar cell. For thickness, t=300nm, the films showed orthorhombic OR phase with a strong (111) preferred orientation. The films deposited with thickness < 200nm deviate
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