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.
The neighbourhood unit is a small local community in a city dwelled by certain number of dwellers who are characterized by common features, mostly economic. They daily deal with each other & unified with the feeling of neighbourhood. The daily primary services are available in this small community (like education, shopping & entertainment). This community is separated from other communities by physical boundaries like streets, gardens… etc. The neighbourhood is not an exotic notion on human community but it is as ancient as history itself since it was there in ancient communities that dwelled on earth. Complications of urban life needs, caused by cities’ expansion, and the weakness of social relationships, imposed phy
... Show MoreIn this paper a new series of morpholine derivatives was prepared by reacting the morpholine with ethyl chloro acetate in the presence triethylamine as a catalyst in benzene gave morpholin-N-ethyl acetate(1) which reacted with hydrazine hydrate in ethanol, and gave morpholin-N-ethyl acetohydrazide (2) . Morpholin-N-aceto semithiocarbazide (3) were prepared by reacting compound(2) with ammonium thiocyanate , concentrated hydrochloric acid and ethanol as a solvent .Compound (3) reacted with sodium hydroxide and hydrochloric acid to give 5-(morpholin-N-methylene)-1H-1,2,4-triazole-3-thiol (4) .The new series of 1,2,4-triazol derivatives (5-8) was synthesized by reaction of compound(4) with formaldehyde , DMF as a solvent and different
... Show MoreAs we have said that the reasons for abortion are many and varied them to be for
the purpose of treatment or the protection of the mother of the loss or that the abortion
of an act intended purpose of birth control or other reasons is the statistics that are
spread in the world that about 50-60 million abortions annually in the world If this
abortion criminal who is loss of the lives of fetuses and a disgrace to the preachers to
the progressive and liberal, secular, and because they were not able to maintain
human life after leaving the obligation to approach Islam and because life support is
the highest things, which is one of the necessities of the five obligatory street
maintenance came verses warn those who un
Perhaps masculinity and femininity in our Arabic language are among the linguistic issues that have occupied the attention of researchers, ancient and modern. Many books, works, and research have been written on this subject, but there is still something in it that must be revealed, clarified, and established, as the ancients did not classify the feminine and masculine into real, metaphorical, auditory, analogical,
Fiber-to-the-Home (FTTH) has long been recognized as a technology that provides future proof bandwidth [1], but has generally been too expensive to implement on a wide scale. However, reductions in the cost of electro-optic components and improvements in the handling of fiber optics now make FTTH a cost effective solution in many situations. The transition to FTTH in the access network is also a benefit for both consumers and service providers because it opens up the near limitless capacity of the core long-haul network to the local user. In this paper individual passive optical components, transceivers, and fibers has been put together to form a complete FTTH network. Then the implementation of the under construction Baghdad/Al
... Show MoreAnaemia is one of the most important problems of malnutrition in the world, especially in countries developing and anemia is associated inextricably important public health and HIV and morbidity and reduced mental capacity This study aims to determine the incidence of anemia for the period 1999-2000 among healthy adults outwardly and its relationship with some variablesjob related study sample included 200 male and 200 Antymn but the cities of Baghdad and Baquba reviewers for central labs
The city of Derna has distinctive architectural and architectural features, like other Arab and Islamic cities in the Arab West and North Africa. Its markets and shops have taken many different forms and structural forms within the urban fabric of the central commercial zone. The meeting between the various commercial and handicraft jobs and consumers within a spatial area starting with the old markets of the dark market and the agency of the harvest and vegetable market and the mosque of the old and the square of the mosque and the Red Square and the square Kharazin. It then grew linearly towards commercial hubs that were associated with the city's expansion axes. Old markets represent the architectural and planning heritage associated
... Show MoreThe occurrences of invasive candidiasis has increased over the previous few decades. Although Candida albicans considers as one of the most common species of organisms, that cause acquired fungal infections. Candida albicans is an opportunistic fungal pathogen and inherent in as a lifelong, the yeast is present in healthy individuals as a commensal, and can reside harmlessly in human body. However, in immuno-compromised individuals, the fungus can invade tissues, producing superficial infections and, in severe cases, life-threatening systemic infections. This review wills emphasis on virulence factor of C. albicans including (adhesion, invasion, candida proteinase, and phenotypic switching and biofilm formation. I
... Show More