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.
In the present work, pulsed laser deposition (PLD) technique was applied to a pellet of Chromium Oxide (99.999% pure) with 2.5 cm diameter and 3 mm thickness at a pressure of 5 Tons using a Hydraulic piston. The films were deposited using Nd: YAG laser λ= (4664) nm at 600 mJ and 400 number of shot on a glass substrate, The thickness of the film was (107 nm). Structural and morphological analysis showed that the films started to crystallize at annealing temperature greater than 400 oC. Absorbance and transmittance spectra were recorded in the wavelength range (300-
4400) nm before and after annealing. The effects of annealing temperature on absorption coefficient, refractive index, extinction coefficient, real and imaginary parts of d
Biodiesel define as the mono-alkyl esters of vegetable oil and animal fats is an alternative diesel fuel that is steadily gaining attention because the combustion of fossil fuels such as coal, oil and natural gas has been identify as a major cause of the increase in the concentration of carbon dioxide in the earth’s atmosphere and causing global warming.
The present work concerns with estimating the physical properties experimentally such as kinematic viscosity, density, flash point and carbon residue of biodiesel that produced by the esterification reaction of methanol and oleic acid with homogeneous catalysts H2SO4 in a lab-scale packed reactive distillation column using the best operating conditions of methanol to oleic acid 8:1,
In the present research, the electrical properties which included the ac-conductivity (σac), loss tangent of dielectric (tan δ) and real dielectric constant (ε’) are studied for nano polycarbonate in different pressures and frequencies as a function of temperature these properties were studied at selective temperature gradients which are (RT-50-100-150-250)°C. The results of the study showed that the values of dielectric constant and dissipation factor increase with increasing pressure and temperature and decreases by increasing frequency. And the results of electrical conductivity showed that it increases with increasing temperature, pressure and frequency.
The compounding of polyvinyl chloride (PVC) with two types of fillers and some additives were studied for the manufacturing of acid resistant tile. Various concentrations of two types of fillers namely; calcium carbonate and recycled glass powder were used along with different additives generally categorized as plasticizers, stabilizers, and lubricants were mixed in the standard concentration unit parts per hundred resins (phr) with the PVC as base polymer. The effects of filler materials on acid resistant towered different acids like sulphuric, nitric and hydrochloric at different concentration were studied. Samples which passed the test were further checked for dielectric strength and mechanical properties. It was found that the recycl
... Show MoreOil well drilling fluid rheology, lubricity, swelling, and fluid loss control are all critical factors to take into account before beginning the hole's construction. Drilling fluids can be made smoother, more cost-effective, and more efficient by investigating and evaluating the effects of various nanoparticles including aluminum oxide (Al2O3) and iron oxide (Fe2O3) on their performance. A drilling fluid's performance can be assessed by comparing its baseline characteristics to those of nanoparticle (NPs) enhanced fluids. It was found that the drilling mud contained NPs in concentrations of 0,0.25, 0. 5, 0.75 and 1 g. According to the results, when drilling fluid was used without NPs, the coeff
... Show MoreThe electrospun nanofibers membranes (ENMs) have gained great attention due to their superior performance. However, the low mechanical strength of ENMs, such as the rigidity and low strength, limits their applications in many aspects which need adequate strength, such as water filtration. This work investigates the impact of electrospinning parameters on the properties of ENMs fabricated from polyacrylonitrile (PAN) solved in N, N-Dimethylformamide (DMF). The studied electrospinning parameters were polymer concentration, solution flow rate, collector rotating speed, and the distance between the needle and collector. The fabricated ENMs were characterized using scanning electron microscopy (SEM) to understand the surface morphology and es
... 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 MoreAzo-Schiff base compounds (L1 and L2) have been synthesized from the reaction of m-hydroxy benzoic acid with 1,5-dimethyl-3-[2-(5-methyl-1H-indol-3-yl)-ethylimino]-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylamine and with 3-[2-(1H-indol-3-yl)-ethylimino]-1,5-dimethyl-2-phenyl- 2,3-dihydro-1H-pyrazol-4-ylamine. The free ligands and their complexes were characterized based on elemental analysis, determination of metal, molar conductivity, (1H, 13C) NMR, UV–vis, FT-IR, mass spectra and thermal analysis (TGA). The molar conductance data revealed that all the complexes are non-electrolytes. The study of complex formation via molar ratio in DMF solution has been investigated and results were consistent to those found in the solid complexes with a rat
... 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
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