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.
Ferrite with the general formula CuLayFe2-yO4 (where y=0.02, 0.04, 0.06, 0.08 and 0.1), were prepared by standard ceramic technique. The main cubic spinel structure phase for all samples was confirmed by x-ray diffraction patterns with the appearance of small amount of secondary phases. The lattice parameter results were 8.285-8.348 Å. X-ray density increased with La addition and showed values between 5.5826 – 5.7461gm/cm3. The Atomic Force Microscopy (AFM) showed that the average grain size was decreasing with the increase in La concentration. The Hall coefficient was found to be positive. It de |
Abstract
The toughening of epoxy resins with the addition of organic or inorganic compounds is of great interest nowadays, considering their large scale of applications. In the present work, composites of epoxy are synthesized with kaolin particles having different particle sizes as reinforcement. Composites of epoxy with varying concentration (0 to 40 weight %) of kaolin was prepared by using hand lay method. The variation of mechanical properties such as modulus of elasticity, yield, tensile, and compressive strength with filler content was evaluated. The composite showed improved modulus of elasticity and compressive properties on addition of filler. In contrast, the tensile and yield strength of the composite
... Show MoreNanoferrite materials have been synthesized by sol-gel auto combustion method. The effect of doping different percentages of Y2O3 (0.34 µm) on the physical and mechanical properties of selected mixed ferrite [(Li2.5Fe0.5) 0.9(Co4Fe2O4) 0.1] by adding 10% Cobalt ferrite was studied. Physical properties (i.e. .density, porosity and water absorption) were affected by the doping, where the density increased about 32% at 6 wt% Y2O3, while porosity has a drastically decreased about 80% at 6% Y2O3 and has a correlation effect on the mechanical properties(Splitting tensile strength and Vicker
... Show MoreThe research dealt with the subject of measuring the competitive performance of the National Insurance Company and some of its branches (Basra, Ninwa, Kirkuk and Babil), Depending on the Revenue Growth Index at the activity level, and the Revealed Comparative Advantage Index RCAIAt the branch level,To measure the competitiveness of the company And some branches, As the problem of research in the lack of adoption by some companies in the insurance service sector on scientific indicators to measure their competitive performance, The aims of the research is to measure the competitiveness of the National Insurance Company, as well as the competitiveness of its branches according to the scientific method, One of the main Conclusions of the re
... Show MoreA condense study was done to compare between the ordinary estimators. In particular the maximum likelihood estimator and the robust estimator, to estimate the parameters of the mixed model of order one, namely ARMA(1,1) model.
Simulation study was done for a varieties the model. using: small, moderate and large sample sizes, were some new results were obtained. MAPE was used as a statistical criterion for comparison.
In this paper, simulation study of the frequency shift of photonic bandgaps due to refractive index scaling using liquids filled hollow-core photonic crystal fibers is presented. Different liquids (distilled water, n-hexane, methanol, ethanol and acetone) are used to fill the cladding of 2 types of hollow core photonic crystal fibers (HC19-1060, HC7-1060). These liquids are used to change the effective index scaling and index contrast of the cladding. The effect of increasing temperature of the liquid (20-100 0C for water and 20-70 0C for other liquids ) infiltrated hollow core fiber on the bandgap width and transmission properties has been computed. The maximum photonic bandgap width at 0.0243 has appeared with filling HC7-1060 PCF with
... Show MoreThe study aims to build a water quality index that fits the Iraqi aquatic systems and reflects the environmental reality of Iraqi water. The developed Iraqi Water Quality Index (IQWQI) includes physical and chemical components. To build the IQWQI, Delphi method was used to communicate with local and global experts in water quality indices for their opinion regarding the best and most important parameter we can use in building the index and the established weight of each parameter. From the data obtained in this study, 70% were used for building the model and 30% for evaluating the model. Multiple scenarios were applied to the model inputs to study the effects of increasing parameters. The model was built 4 by 4 until it reached 17 parame
... Show MoreIn This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
... Show MoreThe: currency Auction is one of the monetary policy tools created after 2003, in order to keep pace with the changes that the monetary and financial policies will witness from financial openness and expectations of high levels of liquidity after international economic restrictions. It is necessary to re-evaluate the work of the currency Auction from time to time and observation its efficiency in adjustment the exchange rate And its reflection on the general level of prices as one of the objectives of its inception, and during the analytical aspect, it was confirmed that the currency Auction for selling the currency had a major role in adjustment the exchange rate and controlling inflation levels, due to the market’s dependence
... Show More