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.e. δ3-MoN (110): MoN. Likewise, the δ-WN faces incur analogous surface terminations. Ab initio atomistic thermodynamic analyses predict that, N-terminated (111) and (100) slabs to be the most energetically favourable surface terminations amongst the explored surfaces of δ3-MoN and δ-WN, respectively. Evidenced by plotted density of states (DOS), bulk and surfaces of δ3-MoN and δ-WN display a metallic character. In terms of surface relaxation and reconstructions, most investigated surfaces experience mainly downward displacements of their topmost layers. Most notably, the relaxed Mo-termination in (111) and (100) surfaces of δ3-MoN demonstrate significant reconstructions resulted in the first layer to be solely truncated with nitrogen atoms instead of molybdenum in the un-relaxed geometry. Nevertheless, no surface reconstruction has been noticed in most of considered δ-WN configurations. Calculated Bader's electronic charges reveal charge transfer from Mo/W atoms to N atoms, largely retaining the ionic bond nature in their bulk phases. Finally, vacancy formation energy (VFE) calculations showed that introducing nitrogen vacancies through the surface is an endothermic process. Furthermore, the energy required to create a vacant cite in the inner layers differ than that needed in the outer layers. Nitrogen-terminated slabs hold the highest concentrations. Results from this study should be useful when studying the activation of doubly and triply bonded molecules such as N2 at surface vacancies.
Thin films of Nb2O5 have been successfully deposited using the DC reactive magnetron sputtering technique to manufacture NH3 gas sensors. These films have been annealed at a high temperature of 800°C for one hour. The assessment of the Nb2O5 thin films structural, morphological, and electrical characteristics was carried out using several methods such as X-ray diffraction (XRD), atomic force microscopy (AFM), energy-dispersive X-ray spectroscopy (EDS), Hall effect measurements, and sensitivity assessments. The XRD analysis confirms the polycrystalline composition of the Nb2O5 thin films with a hexagonal crystal structure. Furthermore, the sensitivity, response time, and recovery time of the gas sensor were evaluated for the Nb2O5 thin film
... Show MoreBackground: Dental stone casts come into contact with impression materials and becomes susceptible to cross contamination from saliva and blood. This study was done to evaluate the physical and mechanical properties of dental stone type IV after treatments with various disinfecting agents and regimes (methods). Materials and Methods: Type IV dental stone and different types of disinfecting agents were used and divided into seven groups: G1: dental stone without disinfection (control group), G2: dental stone mixed with silver nitrate powder 0.5% , G3: dental stone mixed with silver nitrate powder 1%, G4: dental stone mixed with copper sulfate powder 0.5%, G5: dental stone mixed with copper sulfate powder 1% ,G6: dental stone immersed in prop
... Show MoreCadmium sulfide and Aluminum doped CdS thin films were prepared by thermal evaporation technique in vacuum on a heated glass substrates at 373K. A comparison between the optical properties of the pure and doped films was made through measuring and analyzing the transmittance curves, and the effect of the annealing temperature on these properties were estimated. All the films were found to exhibit high transmittance in the visible/ near infrared region from 500nm to 1100nm.The optical band gap energy was found to be in the range 2.68-2.60 eV and 2.65-2.44 eV for CdS and CdS:Al respectively , with changing the annealing temperature from room temperature to 423K.Optical constants such as refractive index, extinction coefficient, and complex di
... Show MoreFiber reinforced polymer composite is an important material for structural application. The diversified application of FRP composite has taken center of attraction for interdisciplinary research. However, improvements on mechanical properties of this class of materials are still under research for different applications. In this paper we have modified the epoxy matrix by Al2O3, SiO2 and TiO2 nano particles in glass fiber/epoxy composite to improve the mechanical and physical properties. The composites are fabricated by hand lay-up method. It is observed that mechanical properties like flexural strength, hardness are more in case of SiO2 modified epoxy composite compare to other nano
... Show MoreThe physical, the thermal and the mechanical properties of Nano-composites, that consisted of Polyprime EP epoxy that reinforced by multi-walled carbon nanotubes (MWCNTs), have been studied. Various loading ratios, 0.1, 0.5, and 1 wt. %of MWCNT shave been infused into epoxy by a magnetic stirrer and then the hardener mixed with the mthat supplied with the epoxy. All sample shave been cutting using CNC machine. Tensile test, three-point bending, hardness tests, lee's disk, differential scanning calorimetry, water absorption and dielectric and electrical conductivity test were utilized on unfilled, MWCNT-filled epoxy to identify the loading effect on the properties of materials. Scanning electron microscopy (SEM) was used to determine the
... Show MoreIn this study, cadmium oxide (CdO) was deposited on glass bases by thermal chemical spraying technique at three concentrations (0.05, 0.1, 0.15) M and then was irradiated by CO2 laser with 10.6 μm wave length and 1W power. The results of the atomic force microscope AFM test showed that the surfaces of these CdO thin films were homogenous and that the laser irradiated effect resulted in decreasing the roughness of the surface as well as the heights of the granular peaks, indicating a greater uniformity and homogeneity of the surfaces. The optical properties were studied to determine laser effect. The results of optical tests of these thin films showed that the photoluminescence spectra and absorption s
... Show MoreIn the present work, nanocomposite of poly (vinyl alcohol) (PVA) incorporated with functionalized graphene oxide (FGO) were fabricated using casting method. PVA was dispersed by varying content of FGO (0.3, 0.5, 0.8, 1 wt %). The PVA- FGO nanocomposite was characterized by FT‐IR, FE-SEM and XRD. Frequency dependence of real permittivity (ε’), imaginary (ε’’) and a.c conductivity of PVA/FGO and PVA/GO nanocomposite were studied in the frequency range 100 Hz- 1 MHz. The experimental results showed that the values of real (ε’) and imaginary permittivity (ε’’) increased dramatically by increasing the FGO content in PVA matrix. PVA/ FGO (1 wt %) nanocomposite revealed higher electrical conductivity of 6.4×10-4 Sm-1 compared to
... Show MoreSamples prepared by using carbon black as a filler material and phenolic resin as a binder. The samples were pressed in a (3) cm diameter cylindrical die to (250)MPa and treated thermally within temperature range of (600-1000)oC for two and three hours. Physical properties tests were performed, like density, porosity, and X-ray tests. Moreover vicker microhardness and electric resistivity tests were done. From the results, it can be concluded that density was increased while porosity was decreased gradually with increasing temperature and treating time. In microhardness test, it found that more temperature and treating time cause more hardness. Finally the resistivity was decreased in steps with temperature and treating time. It can be c
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